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Details of : Phenol,3-(1methylethyl)
Canonical Smiles : CC1=C(C(=CC=C1)O)C(C)C
Inchi Key : AZXBHGKSTNMAMK-UHFFFAOYSA-N
IUPAC : 3-methyl-2-propan-2-ylphenol
Pubchem ID : 73986
Smiles : Cc1cccc(O)c1C(C)C
Click here to download sdf file
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 : -2.137
logP: 3.132
logD7.4 : 3.205
ABSORPTION
Caco-2 Permeability : -4.369
MDCK Permeability : 0.0000272204
Pgp-inhibitor : 0.003
Pgp-substrate : 0.012
HIA : 0.007
F20% : 0.871
F30% : 0.979
DISTRIBUTION
PPB : 0.945586
VD : 2.311
BBB Penetration : 0.778
Fu : 0.0655304
METABOLISM
CYP 1A2 inhibitor : 0.915
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.633
CYP 2C19 substrate : 0.828
CYP 2C9 inhibitor : 0.454
CYP 2C9 substrate : 0.868
CYP 2D6 inhibitor : 0.729
CYP 2D6 substrate : 0.844
CYP 3A4 inhibitor : 0.165
CYP 3A4 substrate : 0.409
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 1.991
Fsp : 0.4
MCE-18 : 7
NPscore : 0.42
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 : 0.007
H-HT : 0.02
DILI : 0.137
AMES Toxicity : 0.159
Rat Oral Acute Toxicity : 0.268
FDAMDD : 0.159
Skin Sensitization : 0.292
Carcinogencity : 0.325
Eye Corrosion : 0.697
Eye Irritation : 0.986
Respiratory Toxicity : 0.503
Bioconcentration Factor : 1.361
IGC50 : 3.88
LC50FM : 4.203
LC50DM : 4.813
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.015
NR-ER : 0.164
NR-ER-LBD : 0.422
NR-PPAR-gamma : 0.034
SR-ARE : 0.034
SR-ATAD5 : 0.005
SR-HSE : 0.087
SR-MMP : 0.375
SR-p53 : 0.012
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 : 7.123
t1/2 : 0.712
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