Canonical Smiles : CC1=CCC(=C(C)C)CC1
Inchi Key : MOYAFQVGZZPNRA-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-ylidenecyclohexene
Pubchem ID : 11463
Smiles : CC1=CCC(=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 : 0
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -3.917
logP: 4.409
logD7.4 : 3.386
ABSORPTION
Caco-2 Permeability : -4.428
MDCK Permeability : 0.0000168994
Pgp-inhibitor : 0.159
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.96
F30% : 0.818
DISTRIBUTION
PPB : 0.955448
VD : 5.905
BBB Penetration : 0.314
Fu : 0.0458649
METABOLISM
CYP 1A2 inhibitor : 0.925
CYP 1A2 substrate : 0.263
CYP 2C19 inhibitor : 0.361
CYP 2C19 substrate : 0.602
CYP 2C9 inhibitor : 0.345
CYP 2C9 substrate : 0.867
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.254
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.447
SAscore : 3.245
Fsp : 0.6
MCE-18 : 8.25
NPscore : 2.581
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.213
DILI : 0.185
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.032
Skin Sensitization : 0.597
Carcinogencity : 0.874
Eye Corrosion : 0.483
Eye Irritation : 0.977
Respiratory Toxicity : 0.02
Bioconcentration Factor : 2.135
IGC50 : 2.521
LC50FM : 3.501
LC50DM : 4.798
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.026
NR-Aromatase : 0.006
NR-ER : 0.606
NR-ER-LBD : 0.232
NR-PPAR-gamma : 0.005
SR-ARE : 0.021
SR-ATAD5 : 0.004
SR-HSE : 0.274
SR-MMP : 0.013
SR-p53 : 0.007
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 : 14.741
t1/2 : 0.416
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