Canonical Smiles : CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Inchi Key : MXDMETWAEGIFOE-CABCVRRESA-N
IUPAC : (3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
Pubchem ID : 12309449
Smiles : CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 2
TPSA : 0
logS : -5.047
logP: 4.916
logD7.4 : 4.478
ABSORPTION
Caco-2 Permeability : -4.484
MDCK Permeability : 0.0000188769
Pgp-inhibitor : 0.794
Pgp-substrate : 0
HIA : 0.003
F20% : 0.931
F30% : 0.6
DISTRIBUTION
PPB : 0.938521
VD : 3.48
BBB Penetration : 0.109
Fu : 0.039089
METABOLISM
CYP 1A2 inhibitor : 0.453
CYP 1A2 substrate : 0.701
CYP 2C19 inhibitor : 0.386
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.309
CYP 2C9 substrate : 0.674
CYP 2D6 inhibitor : 0.409
CYP 2D6 substrate : 0.856
CYP 3A4 inhibitor : 0.812
CYP 3A4 substrate : 0.452
|
|
MEDICINAL CHEMISTRY
QED : 0.582
SAscore : 4.343
Fsp : 0.6
MCE-18 : 23.333
NPscore : 2.92
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.037
DILI : 0.104
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.178
Skin Sensitization : 0.021
Carcinogencity : 0.429
Eye Corrosion : 0.006
Eye Irritation : 0.381
Respiratory Toxicity : 0.439
Bioconcentration Factor : 3.288
IGC50 : 3.782
LC50FM : 6.35
LC50DM : 6.807
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.012
NR-ER : 0.083
NR-ER-LBD : 0.483
NR-PPAR-gamma : 0.005
SR-ARE : 0.032
SR-ATAD5 : 0.005
SR-HSE : 0.235
SR-MMP : 0.411
SR-p53 : 0.008
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 : 1
EXCRETION
CL : 2.766
t1/2 : 0.063
|