Canonical Smiles : Cc(C)C1Ccc2(C1C3C2Ccc3=C)C
Inchi Key : Yiraheodbqonhi-Zqnqshibsa-N
IUPAC : (1S,2R,6S,7R,8S)-1-Methyl-5-Methylidene-8-Propan-2-Yltricyclo[5.3.0.02,6]Decane
Pubchem ID : 62566
Smiles : C=C1CCC2C1C1C(C(C)C)CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 5
TPSA : 0
logS : -5.62
logP: 4.596
logD7.4 : 4.521
ABSORPTION
Caco-2 Permeability : -4.507
MDCK Permeability : 0.0000170136
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.015
F30% : 0.183
DISTRIBUTION
PPB : 0.933664
VD : 1.208
BBB Penetration : 0.903
Fu : 0.0493729
METABOLISM
CYP 1A2 inhibitor : 0.242
CYP 1A2 substrate : 0.714
CYP 2C19 inhibitor : 0.214
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.31
CYP 2C9 substrate : 0.325
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.505
CYP 3A4 inhibitor : 0.129
CYP 3A4 substrate : 0.483
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 4.221
Fsp : 0.867
MCE-18 : 47.571
NPscore : 3.265
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 : 0.025
H-HT : 0.19
DILI : 0.196
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.529
FDAMDD : 0.704
Skin Sensitization : 0.04
Carcinogencity : 0.066
Eye Corrosion : 0.01
Eye Irritation : 0.102
Respiratory Toxicity : 0.426
Bioconcentration Factor : 3.292
IGC50 : 4.606
LC50FM : 5.127
LC50DM : 6.04
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.003
NR-ER : 0.145
NR-ER-LBD : 0.74
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.004
SR-HSE : 0.276
SR-MMP : 0.383
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 : 16.212
t1/2 : 0.066
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