Canonical Smiles : Cc1(Cc2C1Ccc3(C(O3)Ccc2=C)C)C
Inchi Key : Nveqfiozrffvfw-Uhfffaoysa-N
IUPAC : 4,12,12-Trimethyl-9-Methylidene-5-Oxatricyclo[8.2.0.04,6]Dodecane
Pubchem ID : 14350
Smiles : C=C1CCC2OC2(C)CCC2C1CC2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 248.481
Density : 0.886
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 12
nHet: 1
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 4
TPSA : 12.53
logS : -5.153
logP: 4.474
logD7.4 : 4.143
ABSORPTION
Caco-2 Permeability : -4.679
MDCK Permeability : 0.000017894
Pgp-inhibitor : 0.034
Pgp-substrate : 0
HIA : 0.003
F20% : 0.048
F30% : 0.011
DISTRIBUTION
PPB : 0.862414
VD : 1.469
BBB Penetration : 0.745
Fu : 0.11126
METABOLISM
CYP 1A2 inhibitor : 0.107
CYP 1A2 substrate : 0.309
CYP 2C19 inhibitor : 0.11
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.215
CYP 2C9 substrate : 0.452
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.361
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MEDICINAL CHEMISTRY
QED : 0.445
SAscore : 4.59
Fsp : 0.867
MCE-18 : 51.571
NPscore : 3.678
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 : 0.019
H-HT : 0.201
DILI : 0.225
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.591
Skin Sensitization : 0.533
Carcinogencity : 0.112
Eye Corrosion : 0.009
Eye Irritation : 0.383
Respiratory Toxicity : 0.812
Bioconcentration Factor : 3.207
IGC50 : 4.373
LC50FM : 4.951
LC50DM : 5.791
NR-AR : 0.024
NR-AR-LBD: 0.007
NR-AhR : 0.001
NR-Aromatase : 0.017
NR-ER : 0.15
NR-ER-LBD : 0.437
NR-PPAR-gamma : 0.008
SR-ARE : 0.036
SR-ATAD5 : 0.004
SR-HSE : 0.019
SR-MMP : 0.195
SR-p53 : 0.043
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.503
t1/2 : 0.083
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