Details of the Drug

General Information of Drug (ID: DMKMCE1)

Drug Name

biotin

Synonyms

Biodermatin; Bioepiderm; Bios II; Biotin Forte; Factor S; Lutavit H2; Meribin; Rovimix H2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

244.31

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is systemically absorbed []
BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Bioavailability: 99% of drug becomes completely available to its intended biological destination(s) [3]
Elimination: 43% of drug is excreted from urine in the unchanged form [2]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.01168 micromolar/kg/day [4]
Water Solubility: The ability of drug to dissolve in water is measured as 0.22 mg/mL [2]

Chemical Identifiers

Formula: C10H16N2O3S
IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Canonical SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Monocarboxylate transporter 1 (SLC16A1)	DT342ZG	MOT1_HUMAN	Substrate	[5]
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[6]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
C-X-C motif chemokine 11 (CXCL11)	OT353XE3	CXL11_HUMAN	Gene/Protein Processing	[7]
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_HUMAN	Gene/Protein Processing	[7]
Enteropeptidase (TMPRSS15)	OTB277NN	ENTK_HUMAN	Gene/Protein Processing	[7]
Lysosome-associated membrane glycoprotein 1 (LAMP1)	OTYE92QY	LAMP1_HUMAN	Gene/Protein Processing	[7]
Nucleoprotein TPR (TPR)	OTUBBA4W	TPR_HUMAN	Gene/Protein Processing	[7]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A)	OTHCDQ22	PRGC1_HUMAN	Gene/Protein Processing	[8]
Probable E3 ubiquitin-protein ligase HERC4 (HERC4)	OTU4DSDE	HERC4_HUMAN	Gene/Protein Processing	[7]
Protein HIRA (HIRA)	OTON40EJ	HIRA_HUMAN	Gene/Protein Processing	[7]
Sodium-dependent multivitamin transporter (SLC5A6)	OT77CX29	SC5A6_HUMAN	Regulation of Drug Effects	[9]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4787).
2	BDDCS applied to over 900 drugs
3	Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5	Biotin. Biofactors. 2009 Jan-Feb;35(1):36-46.
6	Functional characterization of sodium-dependent multivitamin transporter in MDCK-MDR1 cells and its utilization as a target for drug delivery. Mol Pharm. 2006 May-Jun;3(3):329-39.
7	Clusters of biotin-responsive genes in human peripheral blood mononuclear cells. J Nutr Biochem. 2004 Jul;15(7):433-9.
8	A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.
9	Biotin uptake by human proximal tubular epithelial cells: cellular and molecular aspects. Am J Physiol Renal Physiol. 2005 Apr;288(4):F823-31. doi: 10.1152/ajprenal.00375.2004. Epub 2004 Nov 23.