Canonical Smiles : CC1CCC2=C1CC3CCC2(C3(C)C)C
Inchi Key : CSKINCSXMLCMAR-UHFFFAOYSA-N
IUPAC : 1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Pubchem ID : 101731
Smiles : CC1CCC2=C1CC1CCC2(C)C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 10
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 3
TPSA : 0
logS : -5.444
logP: 4.926
logD7.4 : 4.349
ABSORPTION
Caco-2 Permeability : -4.661
MDCK Permeability : 0.0000141786
Pgp-inhibitor : 0.642
Pgp-substrate : 0
HIA : 0.005
F20% : 0.056
F30% : 0.171
DISTRIBUTION
PPB : 0.980761
VD : 2.71
BBB Penetration : 0.341
Fu : 0.0205769
METABOLISM
CYP 1A2 inhibitor : 0.247
CYP 1A2 substrate : 0.792
CYP 2C19 inhibitor : 0.364
CYP 2C19 substrate : 0.96
CYP 2C9 inhibitor : 0.398
CYP 2C9 substrate : 0.839
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.474
CYP 3A4 substrate : 0.52
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 4.794
Fsp : 0.867
MCE-18 : 50.214
NPscore : 2.536
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 : 0.006
H-HT : 0.161
DILI : 0.198
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.504
Skin Sensitization : 0.047
Carcinogencity : 0.42
Eye Corrosion : 0.08
Eye Irritation : 0.935
Respiratory Toxicity : 0.957
Bioconcentration Factor : 2.965
IGC50 : 3.934
LC50FM : 4.126
LC50DM : 4.534
NR-AR : 0.177
NR-AR-LBD: 0.007
NR-AhR : 0.001
NR-Aromatase : 0.158
NR-ER : 0.147
NR-ER-LBD : 0.569
NR-PPAR-gamma : 0.053
SR-ARE : 0.04
SR-ATAD5 : 0.003
SR-HSE : 0.035
SR-MMP : 0.178
SR-p53 : 0.009
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 : 12.033
t1/2 : 0.05
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