Canonical Smiles : Cc1=C(C=C(C=C1)C(C)C)O
Inchi Key : Recukuptguegmw-Uhfffaoysa-N
IUPAC : 2-Methyl-5-Propan-2-Ylphenol
Pubchem ID : 10364
Smiles : Cc1ccc(C(C)C)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 20.23
logS : -2.242
logP: 3.259
logD7.4 : 3.192
ABSORPTION
Caco-2 Permeability : -4.436
MDCK Permeability : 0.0000234613
Pgp-inhibitor : 0.007
Pgp-substrate : 0.006
HIA : 0.005
F20% : 0.932
F30% : 0.978
DISTRIBUTION
PPB : 0.931281
VD : 2.569
BBB Penetration : 0.831
Fu : 0.0852162
METABOLISM
CYP 1A2 inhibitor : 0.936
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.753
CYP 2C19 substrate : 0.749
CYP 2C9 inhibitor : 0.517
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.851
CYP 2D6 substrate : 0.878
CYP 3A4 inhibitor : 0.329
CYP 3A4 substrate : 0.437
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 1.768
Fsp : 0.4
MCE-18 : 7
NPscore : 0.265
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.031
DILI : 0.085
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.217
FDAMDD : 0.513
Skin Sensitization : 0.298
Carcinogencity : 0.269
Eye Corrosion : 0.94
Eye Irritation : 0.992
Respiratory Toxicity : 0.198
Bioconcentration Factor : 1.342
IGC50 : 3.842
LC50FM : 4.152
LC50DM : 4.888
NR-AR : 0.011
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.006
NR-ER : 0.183
NR-ER-LBD : 0.173
NR-PPAR-gamma : 0.003
SR-ARE : 0.032
SR-ATAD5 : 0.005
SR-HSE : 0.073
SR-MMP : 0.399
SR-p53 : 0.01
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 : 1
EXCRETION
CL : 11.335
t1/2 : 0.671
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