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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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: CHEBI:62995
CAS Number: 107-41-5
TTD ID: D06GOK

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

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