Canonical Smiles : Cc1(C2Ccc3(Cccc(=C)C3(C2)O1)C)C
Inchi Key : Xwtxuklvepdoqt-Snprpxqtsa-N
IUPAC : (1S,6S,9R)-6,10,10-Trimethyl-2-Methylidene-11-Oxatricyclo[7.2.1.01,6]Dodecane
Pubchem ID : 15558511
Smiles : C=C1CCCC2(C)CCC3CC12OC3(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 : 11
nHet: 1
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 3
TPSA : 9.23
logS : -4.53
logP: 4.144
logD7.4 : 3.857
ABSORPTION
Caco-2 Permeability : -4.581
MDCK Permeability : 0.0000162057
Pgp-inhibitor : 0.024
Pgp-substrate : 0
HIA : 0.004
F20% : 0.011
F30% : 0.007
DISTRIBUTION
PPB : 0.898063
VD : 1.46
BBB Penetration : 0.571
Fu : 0.0965213
METABOLISM
CYP 1A2 inhibitor : 0.088
CYP 1A2 substrate : 0.854
CYP 2C19 inhibitor : 0.221
CYP 2C19 substrate : 0.947
CYP 2C9 inhibitor : 0.349
CYP 2C9 substrate : 0.381
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.762
CYP 3A4 inhibitor : 0.323
CYP 3A4 substrate : 0.821
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 5.51
Fsp : 0.867
MCE-18 : 74.286
NPscore : 3.362
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 : 0.017
H-HT : 0.541
DILI : 0.075
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.349
Skin Sensitization : 0.054
Carcinogencity : 0.508
Eye Corrosion : 0.013
Eye Irritation : 0.643
Respiratory Toxicity : 0.939
Bioconcentration Factor : 2.9
IGC50 : 3.749
LC50FM : 4.01
LC50DM : 4.684
NR-AR : 0.015
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.688
NR-ER : 0.195
NR-ER-LBD : 0.531
NR-PPAR-gamma : 0.022
SR-ARE : 0.032
SR-ATAD5 : 0.003
SR-HSE : 0.022
SR-MMP : 0.189
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.932
t1/2 : 0.083
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