Canonical Smiles : CC1=CC(=C(C=C1)C(C)C)O
Inchi Key : MGSRCZKZVOBKFT-UHFFFAOYSA-N
IUPAC : 5-methyl-2-propan-2-ylphenol
Pubchem ID : 6989
Smiles : CC1=CC(=C(C=C1)C(C)C)O
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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 : -2.147
logP: 3.153
logD7.4 : 3.427
ABSORPTION
Caco-2 Permeability : -4.387
MDCK Permeability : 0.0000244156
Pgp-inhibitor : 0.006
Pgp-substrate : 0.006
HIA : 0.006
F20% : 0.918
F30% : 0.975
DISTRIBUTION
PPB : 0.93897
VD : 2.469
BBB Penetration : 0.814
Fu : 0.0750347
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.951
CYP 2C19 inhibitor : 0.765
CYP 2C19 substrate : 0.831
CYP 2C9 inhibitor : 0.491
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.811
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.192
CYP 3A4 substrate : 0.454
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 1.829
Fsp : 0.4
MCE-18 : 7
NPscore : 0.35
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 : 0.011
H-HT : 0.032
DILI : 0.137
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.276
FDAMDD : 0.327
Skin Sensitization : 0.253
Carcinogencity : 0.287
Eye Corrosion : 0.82
Eye Irritation : 0.985
Respiratory Toxicity : 0.603
Bioconcentration Factor : 1.232
IGC50 : 3.803
LC50FM : 4.159
LC50DM : 4.67
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.014
NR-Aromatase : 0.007
NR-ER : 0.193
NR-ER-LBD : 0.098
NR-PPAR-gamma : 0.004
SR-ARE : 0.036
SR-ATAD5 : 0.006
SR-HSE : 0.179
SR-MMP : 0.304
SR-p53 : 0.011
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 : 9.444
t1/2 : 0.682
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