Canonical Smiles : CC1(CCC=C2C13CCC(C3)C2(C)C)C
Inchi Key : CQUAYTJDLQBXCQ-NHYWBVRUSA-N
IUPAC : (1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
Pubchem ID : 11127402
Smiles : CC1(C)C2=CCCC(C)(C)C23CCC1C3
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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 : 2
TPSA : 0
logS : -5.931
logP: 5.483
logD7.4 : 4.728
ABSORPTION
Caco-2 Permeability : -4.543
MDCK Permeability : 0.0000108774
Pgp-inhibitor : 0.1
Pgp-substrate : 0
HIA : 0.004
F20% : 0.065
F30% : 0.042
DISTRIBUTION
PPB : 0.959266
VD : 2.36
BBB Penetration : 0.301
Fu : 0.0417787
METABOLISM
CYP 1A2 inhibitor : 0.219
CYP 1A2 substrate : 0.898
CYP 2C19 inhibitor : 0.586
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.371
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.84
CYP 3A4 inhibitor : 0.225
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 5.235
Fsp : 0.867
MCE-18 : 72.857
NPscore : 2.867
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 : 0.004
H-HT : 0.349
DILI : 0.035
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.655
Skin Sensitization : 0.045
Carcinogencity : 0.193
Eye Corrosion : 0.917
Eye Irritation : 0.979
Respiratory Toxicity : 0.973
Bioconcentration Factor : 2.888
IGC50 : 3.644
LC50FM : 4.43
LC50DM : 5.061
NR-AR : 0.014
NR-AR-LBD: 0.006
NR-AhR : 0.003
NR-Aromatase : 0.938
NR-ER : 0.095
NR-ER-LBD : 0.265
NR-PPAR-gamma : 0.043
SR-ARE : 0.085
SR-ATAD5 : 0.006
SR-HSE : 0.043
SR-MMP : 0.528
SR-p53 : 0.006
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 : 5.218
t1/2 : 0.036
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