Canonical Smiles : Cc(C)C1=Cc=C(C=C1)Co
Inchi Key : Oigwaxdapkfncq-Uhfffaoysa-N
IUPAC : (4-Propan-2-Ylphenyl)Methanol
Pubchem ID : 325
Smiles : CC(C)c1ccc(CO)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 20.23
logS : -2.129
logP: 2.41
logD7.4 : 2.452
ABSORPTION
Caco-2 Permeability : -4.131
MDCK Permeability : 0.0000194981
Pgp-inhibitor : 0.001
Pgp-substrate : 0.009
HIA : 0.004
F20% : 0.026
F30% : 0.027
DISTRIBUTION
PPB : 0.819879
VD : 2.35
BBB Penetration : 0.977
Fu : 0.198744
METABOLISM
CYP 1A2 inhibitor : 0.865
CYP 1A2 substrate : 0.921
CYP 2C19 inhibitor : 0.635
CYP 2C19 substrate : 0.619
CYP 2C9 inhibitor : 0.234
CYP 2C9 substrate : 0.187
CYP 2D6 inhibitor : 0.723
CYP 2D6 substrate : 0.563
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.616
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MEDICINAL CHEMISTRY
QED : 0.685
SAscore : 1.48
Fsp : 0.4
MCE-18 : 6
NPscore : 0.085
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.029
DILI : 0.261
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.016
Skin Sensitization : 0.158
Carcinogencity : 0.146
Eye Corrosion : 0.018
Eye Irritation : 0.986
Respiratory Toxicity : 0.022
Bioconcentration Factor : 0.935
IGC50 : 3.127
LC50FM : 3.612
LC50DM : 3.428
NR-AR : 0.023
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.006
NR-ER : 0.226
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.003
SR-ARE : 0.027
SR-ATAD5 : 0.004
SR-HSE : 0.012
SR-MMP : 0.014
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.497
t1/2 : 0.673
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