Details of the Drug

General Information of Drug (ID: DMHO0AR)

• Drug Name: Ergocalciferol
• Synonyms: Calciferol; Calciferolum; Condacaps; Condocaps; Condol; Crtron; Crystallina; Daral; Davitin; Decaps; Deltalin; Deratol; Detalup; Diactol; Drisdol; Ercalciol; Ergocalciferolo; Ergocalciferols; Ergocalciferolum; Ergorone; Ertron; Fortodyl; Geltabs; Haliver; Hyperkil; Infron; Metadee; Mulsiferol; Mykostin; Ostelin; Radiostol; Radstein; Radsterin; Rodinec; Sterogyl; Vigantol; Viostdrol; Viosterol; CALCIFEROL IN A GELATIN MATRIX; Component of Geltabs Vitamin D; Davitamon D; Divit urto; Ergocalciferolo [DCIT]; Ergosterol activated; Ergosterol irradiated; Geltabs Vitamin D; Irradiated ergosterol; Oleovitamin D; Rodine C; Synthetic Vitamin D; Viosterol in Oil; Calciferon 2; Mina D2; Oleovitamin D2; VITAMIN D2; VITAMIN_D2; Vitamina D2; Buco-D; Calciferol (TN); Calciferol (vitamin D2); D-Arthin; D-Tracetten; De-rat concentrate; Dee-Osterol; Dee-Ron; Dee-Ronal; Dee-Roual; Deltalin (TN); Drisdol (TN); Ergocalciferol (D2); Ergocalciferol: Vitamin D; Ergocalciferolum [INN-Latin]; Ergosterol, irradiated; Hi-Deratol; Novovitamin-D; Oleovitamin D, Synthetic; Shock-ferol; Shock-ferol sterogyl; Sorex C.R; Uvesterol-D; Vio-D; Vitamin d-2; Vitamin-D2; Vitavel-D; Ergocalciferol (JP15/USP); Ergocalciferol [INN:BAN:JAN]; Sorex C.R.; VITAMIN D2 WATER DISPERSABLE U.S.P.; CALCIFEROL, U.S.P.; Irradiated ergosta-5,7,22-trien-3-beta-ol; Irradiated ergosta-5,7,22-trien-3.beta.-ol; (+)-Vitamin D2; (3-beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10,(19),22-tetraen-3-ol; (3S,5Z,7E,14xi,17alpha,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol; (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol; (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol; (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; 7E677DC1-E1C4-4FC5-8F4A-BCE1857F7E87; 9,10,Secoergosta-5,7,10(19),22-tetraen 3.beta.-ol;9,10-Seco(5Z,7E,22E)-5,7,10(19),22-ergostatetraen-3-ol; 9,10-Secoergosta-5,7,10(19),22-tetraen-3-beta-ol

Indication

Disease Entry	ICD 11	Status	REF
Hypoparathyroidism	5A50	Approved	[1]

• Therapeutic Class: Vitamins
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 396.6
  Topological Polar Surface Area (xlogp); 7.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• ADMET Property:
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [2]
  Clearance: The renal clearance of drug is 31 mL/min [3]
  Half-life: The concentration or amount of drug in body reduced by one-half in 1 - 2 days [4]
  Metabolism: The drug is metabolized via the conversion of this parent compound to 25-hydroxyvitamin D by the action of CYP2R1 [5]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.86436 micromolar/kg/day [6]
• Chemical Identifiers:
  Formula: C28H44O
  IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
  Canonical SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C
  InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
  InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
• Cross-matching ID:
  PubChem CID: 5280793
  ChEBI ID: CHEBI:28934
  CAS Number: 50-14-6
  DrugBank ID: DB00153
  TTD ID: D06JPB
  INTEDE ID: DR0596
  ACDINA ID: D00237

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vitamin D3 receptor (VDR)	TTK59TV	VDR_HUMAN	Antagonist	[7], [8]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[9]
Cholesterol desmolase (CYP11A1)	DE98XPV	CP11A_HUMAN	Substrate	[10]
Cytochrome P450 2J2 (CYP2J2)	DERSX5P	CP2J2_HUMAN	Substrate	[11]
Vitamin D 25-hydroxylase (CYP2R1)	DEBIHM3	CP2R1_HUMAN	Substrate	[12]

Molecular Expression Atlas of This Drug

• The Studied Disease: Hypoparathyroidism
• ICD Disease Classification: 5A50

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vitamin D3 receptor (VDR)	DTT	VDR	1.69E-02	-0.23	-0.66
Cytochrome P450 2J2 (CYP2J2)	DME	CYP2J2	2.43E-03	9.40E-01	9.91E-01
Vitamin D 25-hydroxylase (CYP2R1)	DME	CYP2R1	9.91E-01	8.71E-02	1.83E-01
Cholesterol desmolase (CYP11A1)	DME	CYP11A1	4.67E-03	2.55E-01	6.45E-01
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	1.10E-01	-1.23E-01	-2.88E-01

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Ergocalciferol (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Magnesium Sulfate	DMVEK07	Moderate	Increased risk of hypermagnesemia by the combination of Ergocalciferol and Magnesium Sulfate.	Acute pain [MG31]	[42]
Butalbital	DM9J04X	Moderate	Increased metabolism of Ergocalciferol caused by Butalbital mediated induction of CYP450 enzyme.	Anxiety disorder [6B00-6B0Z]	[42]
Methylphenobarbital	DMDSWAG	Moderate	Increased metabolism of Ergocalciferol caused by Methylphenobarbital mediated induction of CYP450 enzyme.	Anxiety disorder [6B00-6B0Z]	[42]
Secobarbital	DM14RF5	Moderate	Increased metabolism of Ergocalciferol caused by Secobarbital mediated induction of CYP450 enzyme.	Chronic insomnia [7A00]	[42]
Primidone	DM0WX6I	Moderate	Increased metabolism of Ergocalciferol caused by Primidone mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Felbamate	DM1V5ZS	Moderate	Increased metabolism of Ergocalciferol caused by Felbamate mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Oxcarbazepine	DM5PU6O	Moderate	Increased metabolism of Ergocalciferol caused by Oxcarbazepine mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Phenytoin	DMNOKBV	Moderate	Increased metabolism of Ergocalciferol caused by Phenytoin mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Fosphenytoin	DMOX3LB	Moderate	Increased metabolism of Ergocalciferol caused by Fosphenytoin mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Rufinamide	DMWE60C	Moderate	Increased metabolism of Ergocalciferol caused by Rufinamide mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Phenobarbital	DMXZOCG	Moderate	Increased metabolism of Ergocalciferol caused by Phenobarbital mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Carbamazepine	DMZOLBI	Moderate	Increased metabolism of Ergocalciferol caused by Carbamazepine mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[42]
Cimetidine	DMH61ZB	Minor	Decreased metabolism of Ergocalciferol caused by Cimetidine mediated inhibition of non-CYP450 enzyme.	Gastro-oesophageal reflux disease [DA22]	[43]
Isoniazid	DM5JVS3	Moderate	Increased metabolism of Ergocalciferol caused by Isoniazid mediated induction of CYP450 enzyme.	HIV-infected patients with tuberculosis [1B10-1B14]	[42]
Rifampin	DMA8J1G	Moderate	Increased metabolism of Ergocalciferol caused by Rifampin mediated induction of CYP450 enzyme.	HIV-infected patients with tuberculosis [1B10-1B14]	[42]
Rifapentine	DMCHV4I	Moderate	Increased metabolism of Ergocalciferol caused by Rifapentine mediated induction of CYP450 enzyme.	HIV-infected patients with tuberculosis [1B10-1B14]	[42]
Amobarbital	DM0GQ8N	Moderate	Increased metabolism of Ergocalciferol caused by Amobarbital mediated induction of CYP450 enzyme.	Insomnia [7A00-7A0Z]	[42]
Butabarbital	DMC5AST	Moderate	Increased metabolism of Ergocalciferol caused by Butabarbital mediated induction of CYP450 enzyme.	Insomnia [7A00-7A0Z]	[42]
Pentobarbital	DMFNH7L	Moderate	Increased metabolism of Ergocalciferol caused by Pentobarbital mediated induction of CYP450 enzyme.	Insomnia [7A00-7A0Z]	[42]
Rifabutin	DM1YBHK	Moderate	Increased metabolism of Ergocalciferol caused by Rifabutin mediated induction of CYP450 enzyme.	Mycobacterium infection [1B10-1B21]	[42]
Orlistat	DMRJSP8	Minor	Decreased absorption of Ergocalciferol caused by Orlistat.	Obesity [5B80-5B81]	[44]

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Benzyl alcohol	E00010	244	Antimicrobial preservative; Solvent
Butylparaben	E00142	7184	Antimicrobial preservative
FD&C blue no. 1	E00263	19700	Colorant
Hydrazine yellow	E00409	164825	Colorant
Isopropyl alcohol	E00070	3776	Antimicrobial preservative; Solvent
methylparaben	E00149	7456	Antimicrobial preservative
Propyl 4-hydroxybenzoate	E00141	7175	Antimicrobial preservative
Quinoline yellow WS	E00309	24671	Colorant
Sodium lauryl sulfate	E00464	3423265	Emulsifying agent; Modified-release agent; Penetration agent; Solubilizing agent; Surfactant; lubricant
Ammonia	E00007	222	Alkalizing agent
Butyl alcohol	E00011	263	Flavoring agent; Solvent
Ethylene glycol ethyl ether	E00164	8076	Solubilizing agent; Solvent
Glycerin	E00026	753	Antimicrobial preservative; Emollient; Flavoring agent; Humectant; Lubricant; Plasticizing agent; Solvent; Suppository base; Tonicity agent; Viscosity-controlling agent
Medium-chain triglyceride	E00640	Not Available	Emollient; Lubricant; Surfactant
Polysorbate 80	E00665	Not Available	Dispersing agent; Emollient; Emulsifying agent; Plasticizing agent; Solubilizing agent; Surfactant; Suspending agent
Propylene glycol	E00040	1030	Antimicrobial preservative; Humectant; Plasticizing agent; Solvent
Soybean lecithin	E00637	Not Available	Other agent
Titanium dioxide	E00322	26042	Coating agent; Colorant; Opacifying agent
Water	E00035	962	Solvent

Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Ergocalciferol 50000 unt capsule	50000 unt	Oral Capsule	Oral
Ergocalciferol 1.25 mg capsule	1.25 mg	Oral Capsule	Oral

Jump to Detail Pharmaceutical Formulation Page of This Drug

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