Canonical Smiles : CC1CC(=O)C(C2C1CC(C(=C2)C)OC(=O)C)C(C)C
Inchi Key : BJLBGEPDNAWIIP-UHFFFAOYSA-N
IUPAC : (3,8-dimethyl-6-oxo-5-propan-2-yl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl) acetate
Pubchem ID : 124222289
Smiles : CC(=O)OC1CC2C(C)CC(=O)C(C(C)C)C2C=C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.19
Volume : 303.937
Density : 0.915
nHA : 3
nHD : 0
nRot : 3
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 5
TPSA : 43.37
logS : -2.713
logP: 2.899
logD7.4 : 2.429
ABSORPTION
Caco-2 Permeability : -4.556
MDCK Permeability : 0.0000134377
Pgp-inhibitor : 0.024
Pgp-substrate : 0.003
HIA : 0.028
F20% : 0.06
F30% : 0.376
DISTRIBUTION
PPB : 0.912112
VD : 1.102
BBB Penetration : 0.977
Fu : 0.0568343
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.172
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.224
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.24
CYP 3A4 inhibitor : 0.206
CYP 3A4 substrate : 0.605
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MEDICINAL CHEMISTRY
QED : 0.574
SAscore : 4.315
Fsp : 0.765
MCE-18 : 37
NPscore : 2.301
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.766
DILI : 0.827
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.38
FDAMDD : 0.035
Skin Sensitization : 0.04
Carcinogencity : 0.084
Eye Corrosion : 0.006
Eye Irritation : 0.023
Respiratory Toxicity : 0.229
Bioconcentration Factor : 1.289
IGC50 : 2.808
LC50FM : 4.877
LC50DM : 5.63
NR-AR : 0.026
NR-AR-LBD: 0.009
NR-AhR : 0.034
NR-Aromatase : 0.002
NR-ER : 0.41
NR-ER-LBD : 0.831
NR-PPAR-gamma : 0.008
SR-ARE : 0.022
SR-ATAD5 : 0.006
SR-HSE : 0.377
SR-MMP : 0.483
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.474
t1/2 : 0.154
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