Canonical Smiles : CC1CCC23C1CC(C2(C)C)CC=C3C
Inchi Key : KVQOADNSNSUAJT-UHFFFAOYSA-N
IUPAC : 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene
Pubchem ID : 521710
Smiles : CC1CCC23C1CC(C2(C)C)CC=C3C
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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 : 4
TPSA : 0
logS : -5.982
logP: 5.091
logD7.4 : 4.856
ABSORPTION
Caco-2 Permeability : -4.486
MDCK Permeability : 0.0000105468
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.003
F20% : 0.015
F30% : 0.285
DISTRIBUTION
PPB : 0.976605
VD : 2.996
BBB Penetration : 0.652
Fu : 0.0379637
METABOLISM
CYP 1A2 inhibitor : 0.284
CYP 1A2 substrate : 0.637
CYP 2C19 inhibitor : 0.419
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.474
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.784
CYP 3A4 inhibitor : 0.219
CYP 3A4 substrate : 0.283
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 5.486
Fsp : 0.867
MCE-18 : 69.214
NPscore : 3.105
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 : 0.022
H-HT : 0.275
DILI : 0.113
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.032
FDAMDD : 0.24
Skin Sensitization : 0.199
Carcinogencity : 0.112
Eye Corrosion : 0.067
Eye Irritation : 0.422
Respiratory Toxicity : 0.846
Bioconcentration Factor : 3.183
IGC50 : 3.991
LC50FM : 4.405
LC50DM : 5.297
NR-AR : 0.012
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.029
NR-ER : 0.156
NR-ER-LBD : 0.639
NR-PPAR-gamma : 0.006
SR-ARE : 0.037
SR-ATAD5 : 0.003
SR-HSE : 0.094
SR-MMP : 0.627
SR-p53 : 0.004
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 : 16.734
t1/2 : 0.055
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