Details of the Drug

General Information of Drug (ID: DML5O0H)

Drug Name
2-Propanol, Isopropanol
Synonyms
Isopropyl alcohol; isopropanol; 2-Propanol; Propan-2-ol; 67-63-0; 2-Hydroxypropane; Hartosol; Avantine; Alkolave; Dimethylcarbinol; sec-Propyl alcohol; Takineocol; Petrohol; Alcojel; Avantin; i-Propanol; 1-Methylethanol; 2-Propyl alcohol; Propol; Lutosol; Isohol; Alcolo; Lavacol; Alcosolve 2; Imsol A; 1-Methylethyl alcohol; Arquad DMCB; Alcosolve; Spectrar; n-Propan-2-ol; i-Propylalkohol; Combi-schutz; i-Propyl alcohol; Isopropyl alcohol, rubbing; Iso-propylalkohol; Alcool isopropilico; Visco 1152; Alcool isopropylique; Sterisol hand; Isopropyl Alcohol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Affected Organisms
Humans and other mammals
ATC Code
D08AX05: 2-Propanol, Isopropanol
D08AX: Other antiseptics and disinfectants
D08A: ANTISEPTICS AND DISINFECTANTS
D08: ANTISEPTICS AND DISINFECTANTS
D: DERMATOLOGICALS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 60.1
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C3H8O
IUPAC Name
propan-2-ol
Canonical SMILES
CC(C)O
InChI
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChIKey
KFZMGEQAYNKOFK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3776
ChEBI ID
CHEMBL17824
CAS Number
67-63-0
UNII
ND2M416302
DrugBank ID
DB02325
TTD ID
D0W7LK
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosylhomocysteinase (AHCY) TTE2KUJ SAHH_HUMAN Inhibitor [2]
Group IIA phospholipase A2 (GIIA sPLA2) TTO8QRU PA2GA_HUMAN Inhibitor [2]
GTP cyclohydrolase-I (GCH1) TTLSWP6 GCH1_HUMAN Inhibitor [2]
Heme oxygenase 1 (HMOX1) TTI6V2A HMOX1_HUMAN Inhibitor [1]
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_HUMAN Inhibitor [1]
Oxysterols receptor LXR-beta (NR1H2) TTXA6PH NR1H2_HUMAN Inhibitor [1]
Tumor necrosis factor (TNF) TTF8CQI TNFA_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
6-phosphogluconate dehydrogenase, decarboxylating (PGD) OTVG296F 6PGD_HUMAN Gene/Protein Processing [3]
Alcohol dehydrogenase 1C (ADH1C) OTO1DV7F ADH1G_HUMAN Biotransformations [4]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Gene/Protein Processing [3]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Gene/Protein Processing [3]
Aldo-keto reductase family 1 member C1 (AKR1C1) OTQKR4CM AK1C1_HUMAN Gene/Protein Processing [3]
Aldo-keto reductase family 1 member C3 (AKR1C3) OTU2SXBA AK1C3_HUMAN Gene/Protein Processing [3]
All-trans-retinol dehydrogenase ADH1B (ADH1B) OTV3TB81 ADH1B_HUMAN Biotransformations [4]
All-trans-retinol dehydrogenase ADH4 (ADH4) OTKDKKNG ADH4_HUMAN Biotransformations [4]
Ferritin light chain (FTL) OTYQA8A6 FRIL_HUMAN Gene/Protein Processing [3]
Ferrochelatase, mitochondrial (FECH) OTDWEI6C HEMH_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) 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
GTP cyclohydrolase-I (GCH1) DTT GCH1 3.38E-02 -1.59 -1.53
Molecular Expression Atlas (MEA) 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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 Keratinocyte gene expression profiles discriminate sensitizing and irritating compounds. Toxicol Sci. 2010 Sep;117(1):81-9.
4 Oxidation of methanol, ethylene glycol, and isopropanol with human alcohol dehydrogenases and the inhibition by ethanol and 4-methylpyrazole. Chem Biol Interact. 2011 May 30;191(1-3):26-31. doi: 10.1016/j.cbi.2010.12.005. Epub 2010 Dec 15.