Details of the Drug

General Information of Drug (ID: DMD45CU)

• Drug Name: 2-Methyl-2,4-Pentanediol
• Synonyms: 2-METHYL-2,4-PENTANEDIOL; 107-41-5; 2-Methylpentane-2,4-diol; Pinakon; 2,4-Dihydroxy-2-methylpentane; 2,4-Pentanediol, 2-methyl-; Diolane; Isol; 4-Methyl-2,4-pentanediol; 1,1,3-Trimethyltrimethylenediol; 2-Methyl pentane-2,4-diol; 2-Methyl-2,4-pentandiol; Caswell No. 574; alpha,alpha,alpha'-Trimethyltrimethylene glycol; 1,3-dimethyl-3-hydroxybutanol; Hexylene glycol [NF]; HSDB 1126; 1,3,3-trimethyl-1,3-propanediol; (+-)-2-Methyl-2,4-pentanediol; NSC 8098; EINECS 203-489-0; EPA Pesticide Chemical Code 068601; BRN

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 118.17
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C6H14O2
  IUPAC Name: 2-methylpentane-2,4-diol
  Canonical SMILES: CC(CC(C)(C)O)O
  InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
  InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 7870
  ChEBI ID: CHEMBL62995
  CAS Number: 107-41-5
  TTD ID: D06GOK
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Glucosamine-6-phosphate synthase (Bact glmS)	TTC67I0	GLMS_ECOLI	Inhibitor	[1]
Calmodulin (CALM)	TTV3NH6	CALM1_HUMAN ; CALM2_HUMAN ; CALM3_HUMAN	Inhibitor	[1]
CTP synthase (CTPS1)	TTN12BZ	PYRG1_HUMAN	Inhibitor	[1]
Dihydrodiol dehydrogenase type I (AKR1C3)	TT5ZWB6	AK1C3_HUMAN	Inhibitor	[1]
Heat shock protein 90 alpha (HSP90A)	TT78R5H	HS90A_HUMAN	Inhibitor	[1]
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_HUMAN	Inhibitor	[1]
P-selectin (SELP)	TTE5VG0	LYAM3_HUMAN	Inhibitor	[1]
Phospholipase A2 (PLA2G1B)	TT9V5JH	PA21B_HUMAN	Inhibitor	[1]
Phosphopantetheine adenylyltransferase (PPAT)	TT4YO0Z	COASY_HUMAN	Inhibitor	[1]
Placenta growth factor (PlGF)	TT48I1Y	PLGF_HUMAN	Inhibitor	[1]
Presynaptic density protein 95 (DLG4)	TT9PB26	DLG4_HUMAN	Inhibitor	[1]
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_HUMAN	Inhibitor	[1]
Staphylococcus Beta-lactamase (Stap-coc blaZ)	TTHI19T	BLAC_STAAU	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Calmodulin (CALM)	DTT	CALM	6.44E-01	0.09	0.15
Calmodulin (CALM)	DTT	CALM	5.89E-01	-3.28E-04	-1.09E-03

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.