Canonical Smiles : CC1=CCC2CC1C2(C)C
Inchi Key : GRWFGVWFFZKLTI-UHFFFAOYSA-N
IUPAC : 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Pubchem ID : 6654
Smiles : CC1=CCC2CC1C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 161.767
Density : 0.842
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.662
logP: 4.125
logD7.4 : 3.746
ABSORPTION
Caco-2 Permeability : -4.303
MDCK Permeability : 0.0000182745
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.102
F30% : 0.102
DISTRIBUTION
PPB : 0.863375
VD : 1.73
BBB Penetration : 0.896
Fu : 0.125912
METABOLISM
CYP 1A2 inhibitor : 0.469
CYP 1A2 substrate : 0.368
CYP 2C19 inhibitor : 0.267
CYP 2C19 substrate : 0.867
CYP 2C9 inhibitor : 0.312
CYP 2C9 substrate : 0.846
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.786
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.263
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 4.273
Fsp : 0.8
MCE-18 : 30.667
NPscore : 2.714
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.196
DILI : 0.023
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.42
Skin Sensitization : 0.158
Carcinogencity : 0.056
Eye Corrosion : 0.955
Eye Irritation : 0.985
Respiratory Toxicity : 0.825
Bioconcentration Factor : 2.986
IGC50 : 4.327
LC50FM : 5.287
LC50DM : 5.948
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.162
NR-ER-LBD : 0.533
NR-PPAR-gamma : 0.005
SR-ARE : 0.015
SR-ATAD5 : 0.003
SR-HSE : 0.032
SR-MMP : 0.082
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 : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.022
t1/2 : 0.114
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