IMPPAT Phytochemical information: 
Isopropyl alcohol

Isopropyl alcohol
Summary

SMILES: CC(O)C
InChI: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChIKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
DeepSMILES: CCO)C
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols
Synonymous chemical names:
2-propanol, isopropanol, isopropyl alcohol
External chemical identifiers:
CID:3776; ChEMBL:CHEMBL582; ChEBI:17824; ZINC:ZINC000000901159; FDASRS:ND2M416302; SureChEMBL:SCHEMBL385; MolPort-000-871-957
Chemical structure download


Isopropyl alcohol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 60.1
Log P RDKit 0.39
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 3
Number of heavy atoms RDKit 4
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Isopropyl alcohol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.4284


Isopropyl alcohol
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.43
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Isopropyl alcohol
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000011653CD4828
ENSP00000198536PILRA800
ENSP00000209668ADH1A749
ENSP00000215754MIF800
ENSP00000216117HMOX1819
ENSP00000216479AHSA1701
ENSP00000216862CYP24A1721
ENSP00000217426AHCY963
ENSP00000218758ACP5794
ENSP00000220592AGO2814
ENSP00000220764DECR1830
ENSP00000221419HNRNPL795
ENSP00000229239GAPDH743
ENSP00000233154NCK2800
ENSP00000238789ATAD2B800
ENSP00000239940PFN2795
ENSP00000245323EFNB2800
ENSP00000248444VIL1735
ENSP00000252593BST2794
ENSP00000253727NR1H2963
ENSP00000256644LAMTOR5800
ENSP00000257861AVIL735
ENSP00000259667HINT2800
ENSP00000260404PAK6800
ENSP00000261267LYZ825
ENSP00000263168CAPZA1735
ENSP00000264202CAPZB787
ENSP00000265512ADH4728
ENSP00000268053CYP11A1794
ENSP00000268933EPN3702
ENSP00000269305TP53842
ENSP00000272298CALM2957
ENSP00000272444DUSP11701
ENSP00000283147BMP6800
ENSP00000284878CXADR795
ENSP00000293636CELA1794
ENSP00000297494NOS3962
ENSP00000301764DDB1800
ENSP00000303356DCXR787
ENSP00000304283RAC3818
ENSP00000305918BRD3800
ENSP00000306245FOS735
ENSP00000306606ADH1B916
ENSP00000307208BPTF800
ENSP00000309845HRAS824
ENSP00000309968ADAM17800
ENSP00000312442AP1G2741
ENSP00000315182SHQ1755
ENSP00000316338BAIAP2800
ENSP00000317272MET800
ENSP00000318585BACE1818
ENSP00000320430S100Z787
ENSP00000320543EPN2702
ENSP00000325863MRE11A732
ENSP00000328968SCN5A800
ENSP00000329384IL22800
ENSP00000333203SERPINA5800
ENSP00000333633MTA1800
ENSP00000333666ADI1795
ENSP00000338548FGF1818
ENSP00000341189PTK2814
ENSP00000344193RNASE1791
ENSP00000346437ATG7755
ENSP00000349525AHSA2701
ENSP00000349687GM2A800
ENSP00000354947CAPZA2735
ENSP00000356198CHIT1800
ENSP00000357697S100A2800
ENSP00000357799S100A10800
ENSP00000358497RNGTT795
ENSP00000358813TTK800
ENSP00000358994MYO6794
ENSP00000360266JUN914
ENSP00000360621ORC1701
ENSP00000360871FCN1800
ENSP00000362592RBBP4800
ENSP00000363489GDF5800
ENSP00000364252PLA2G2A800
ENSP00000369816SHBG800
ENSP00000371308CENPJ787
ENSP00000371973SAP18795
ENSP00000372191SIRT3800
ENSP00000376800MTPN800
ENSP00000377148AP1G1795
ENSP00000378890GCH1958
ENSP00000379475DDX39B800
ENSP00000385638HADH700
ENSP00000387088HNRNPLL735
ENSP00000387230UPP2736
ENSP00000388648CHEK1800
ENSP00000397026GRIK2795
ENSP00000397297NTF3800
ENSP00000398698TNF942
ENSP00000404029SUPT5H718
ENSP00000406209EPN1702
ENSP00000414303BDNF817
ENSP00000420269ADH7739
ENSP00000440190TDRD3800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.