Canonical Smiles : CC1=CCC2C3C1C2(CCC3C(C)C)C
Inchi Key : VLXDPFLIRFYIME-BTFPBAQTSA-N
IUPAC : (1R,2S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
Pubchem ID : 12303902
Smiles : CC1=CCC2C3C(C(C)C)CCC2(C)C13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 1
nRing : 4
Max Ring : 0
nHet: 0
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 5
TPSA : 0
logS : -5.329
logP: 4.844
logD7.4 : 4.484
ABSORPTION
Caco-2 Permeability : -4.357
MDCK Permeability : 0.0000141129
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.027
F30% : 0.578
DISTRIBUTION
PPB : 0.972588
VD : 3.393
BBB Penetration : 0.664
Fu : 0.02579
METABOLISM
CYP 1A2 inhibitor : 0.323
CYP 1A2 substrate : 0.593
CYP 2C19 inhibitor : 0.225
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.332
CYP 2C9 substrate : 0.351
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.479
CYP 3A4 inhibitor : 0.157
CYP 3A4 substrate : 0.42
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 5.199
Fsp : 0.867
MCE-18 : 46.286
NPscore : 3.167
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 : 0.027
H-HT : 0.25
DILI : 0.073
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.451
FDAMDD : 0.572
Skin Sensitization : 0.046
Carcinogencity : 0.061
Eye Corrosion : 0.011
Eye Irritation : 0.029
Respiratory Toxicity : 0.545
Bioconcentration Factor : 3.323
IGC50 : 4.293
LC50FM : 4.834
LC50DM : 6.745
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.003
NR-ER : 0.273
NR-ER-LBD : 0.789
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.002
SR-HSE : 0.24
SR-MMP : 0.607
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 : 19.832
t1/2 : 0.059
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