Canonical Smiles : Cc1=Cc2Cc(C1)C2(C)C
Inchi Key : Zjudtxcevujeox-Dtwkunhwsa-N
IUPAC : (1R,5S)-3,6,6-Trimethylbicyclo[3.1.1]Hept-2-Ene
Pubchem ID : 11240513
Smiles : CC1=CC2CC(C1)C2(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 : -4.701
logP: 4.323
logD7.4 : 3.853
ABSORPTION
Caco-2 Permeability : -4.387
MDCK Permeability : 0.0000204593
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.051
F30% : 0.066
DISTRIBUTION
PPB : 0.866683
VD : 2.481
BBB Penetration : 0.84
Fu : 0.137376
METABOLISM
CYP 1A2 inhibitor : 0.451
CYP 1A2 substrate : 0.265
CYP 2C19 inhibitor : 0.303
CYP 2C19 substrate : 0.863
CYP 2C9 inhibitor : 0.257
CYP 2C9 substrate : 0.765
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.517
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.306
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 4.601
Fsp : 0.8
MCE-18 : 30.667
NPscore : 2.761
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 : 0.005
H-HT : 0.183
DILI : 0.044
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.349
Skin Sensitization : 0.271
Carcinogencity : 0.078
Eye Corrosion : 0.905
Eye Irritation : 0.981
Respiratory Toxicity : 0.781
Bioconcentration Factor : 3.016
IGC50 : 4.245
LC50FM : 5.571
LC50DM : 5.825
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.005
NR-ER : 0.111
NR-ER-LBD : 0.277
NR-PPAR-gamma : 0.005
SR-ARE : 0.016
SR-ATAD5 : 0.003
SR-HSE : 0.072
SR-MMP : 0.138
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 : 12.16
t1/2 : 0.12
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