Canonical Smiles : CC1=CC=C(CC1)C(C)C
Inchi Key : YHQGMYUVUMAZJR-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-ylcyclohexa-1,3-diene
Pubchem ID : 7462
Smiles : CC1=CC=C(C(C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 167.687
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 0
logS : -2.989
logP: 3.092
logD7.4 : 2.476
ABSORPTION
Caco-2 Permeability : -4.475
MDCK Permeability : 0.0000202106
Pgp-inhibitor : 0.474
Pgp-substrate : 0.017
HIA : 0.004
F20% : 0.019
F30% : 0.103
DISTRIBUTION
PPB : 0.932471
VD : 2.857
BBB Penetration : 0.451
Fu : 0.0953605
METABOLISM
CYP 1A2 inhibitor : 0.549
CYP 1A2 substrate : 0.873
CYP 2C19 inhibitor : 0.14
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.705
CYP 2D6 inhibitor : 0.595
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.555
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 3.113
Fsp : 0.6
MCE-18 : 7.5
NPscore : 2.528
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.172
DILI : 0.114
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.141
Skin Sensitization : 0.815
Carcinogencity : 0.723
Eye Corrosion : 0.855
Eye Irritation : 0.987
Respiratory Toxicity : 0.159
Bioconcentration Factor : 2.246
IGC50 : 3.064
LC50FM : 4.331
LC50DM : 4.538
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.018
NR-Aromatase : 0.003
NR-ER : 0.084
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.027
SR-ATAD5 : 0.004
SR-HSE : 0.011
SR-MMP : 0.004
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
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 : 0.877
t1/2 : 0.616
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