Details of the Drug

General Information of Drug (ID: DMHM5GJ)

Drug Name

2-Methyl-2-Propanol

Synonyms

tert-Butanol; tert-Butyl alcohol; 2-Methyl-2-propanol; 2-Methylpropan-2-ol; 75-65-0; t-Butanol; t-Butyl hydroxide; 1,1-Dimethylethanol; Trimethylcarbinol; Trimethyl methanol; 2-Propanol, 2-methyl-; Tertiary-Butyl Alcohol; T-BUTYL ALCOHOL; Trimethylmethanol; tert-butylalcohol; Butanol tertiaire; Trimethyl carbinol; Dimethylethanol; tertiary-Butanol; Alcool butylique tertiaire; Methanol, trimethyl-; Arconol; tertiary Butyl Alcohol; tert.-butanol; tert- butyl alcohol; Caswell No. 124A; t-butylalcohol; tertiary butanol; NCI-C55367; tBuOH

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)

74.12

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C4H10O
IUPAC Name: 2-methylpropan-2-ol
Canonical SMILES: CC(C)(C)O
InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6386
ChEBI ID: CHEBI:45895
CAS Number: 75-65-0
UNII: MD83SFE959
DrugBank ID: DB03900
TTD ID: D0Q7LD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calmodulin (CALM)	TTV3NH6	CALM1_HUMAN ; CALM2_HUMAN ; CALM3_HUMAN	Inhibitor	[1]
Methionine aminopeptidase 2 (METAP2)	TTZL0OI	MAP2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Somatotropin (GH1)	OT92RTRD	SOMA_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Metal-catalyzed oxidation of human growth hormone: modulation by solvent-induced changes of protein conformation. J Pharm Sci. 2001 Jan;90(1):58-69. doi: 10.1002/1520-6017(200101)90:1<58::aid-jps7>3.0.co;2-w.