Canonical Smiles : Cc1Ccc=C2C1(Cc(Cc2)C(=C)C)C
Inchi Key : Qebnynlscgvzoh-Nfawxsazsa-N
IUPAC : (3R,4As,5R)-4A,5-Dimethyl-3-Prop-1-En-2-Yl-2,3,4,5,6,7-Hexahydro-1H-Naphthalene
Pubchem ID : 9855795
Smiles : C=C(C)C1CCC2=CCCC(C)C2(C)C1
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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 : -5.553
logP: 5.176
logD7.4 : 4.483
ABSORPTION
Caco-2 Permeability : -4.468
MDCK Permeability : 0.0000151237
Pgp-inhibitor : 0.169
Pgp-substrate : 0
HIA : 0.003
F20% : 0.681
F30% : 0.068
DISTRIBUTION
PPB : 0.92381
VD : 3.451
BBB Penetration : 0.822
Fu : 0.0536551
METABOLISM
CYP 1A2 inhibitor : 0.368
CYP 1A2 substrate : 0.768
CYP 2C19 inhibitor : 0.191
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.165
CYP 2C9 substrate : 0.711
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.459
CYP 3A4 substrate : 0.315
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 4.011
Fsp : 0.733
MCE-18 : 34
NPscore : 2.834
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 : 0.011
H-HT : 0.358
DILI : 0.045
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.508
Skin Sensitization : 0.076
Carcinogencity : 0.85
Eye Corrosion : 0.04
Eye Irritation : 0.604
Respiratory Toxicity : 0.907
Bioconcentration Factor : 2.934
IGC50 : 3.2
LC50FM : 3.619
LC50DM : 5.765
NR-AR : 0.24
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.083
NR-ER : 0.085
NR-ER-LBD : 0.636
NR-PPAR-gamma : 0.007
SR-ARE : 0.108
SR-ATAD5 : 0.008
SR-HSE : 0.084
SR-MMP : 0.37
SR-p53 : 0.025
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 : 9.834
t1/2 : 0.065
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