Canonical Smiles : CC1=CC2C(CC1)C(=C)CCC2C(C)C
Inchi Key : WRHGORWNJGOVQY-RBSFLKMASA-N
IUPAC : (1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
Pubchem ID : 92313
Smiles : C=C1CCC(C(C)C)C2C=C(C)CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 0
logS : -5.541
logP: 5.06
logD7.4 : 4.456
ABSORPTION
Caco-2 Permeability : -4.431
MDCK Permeability : 0.0000148928
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.003
F20% : 0.583
F30% : 0.137
DISTRIBUTION
PPB : 0.962336
VD : 3.605
BBB Penetration : 0.828
Fu : 0.03024
METABOLISM
CYP 1A2 inhibitor : 0.372
CYP 1A2 substrate : 0.647
CYP 2C19 inhibitor : 0.249
CYP 2C19 substrate : 0.916
CYP 2C9 inhibitor : 0.501
CYP 2C9 substrate : 0.572
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.444
CYP 3A4 inhibitor : 0.25
CYP 3A4 substrate : 0.566
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 3.953
Fsp : 0.733
MCE-18 : 30.462
NPscore : 3.085
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 : 0.025
H-HT : 0.229
DILI : 0.468
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.201
FDAMDD : 0.344
Skin Sensitization : 0.035
Carcinogencity : 0.149
Eye Corrosion : 0.004
Eye Irritation : 0.125
Respiratory Toxicity : 0.119
Bioconcentration Factor : 3.24
IGC50 : 3.874
LC50FM : 5.034
LC50DM : 6.111
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.233
NR-ER-LBD : 0.764
NR-PPAR-gamma : 0.002
SR-ARE : 0.021
SR-ATAD5 : 0.003
SR-HSE : 0.37
SR-MMP : 0.203
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 : 7.728
t1/2 : 0.047
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