Canonical Smiles : Cc1Ccc(C2C13C2C(=Cc3)C)C(C)C
Inchi Key : Xuehvolrmxnrkq-Hkgggcdwsa-N
IUPAC : (6S,7R,10S)-4,10-Dimethyl-7-Propan-2-Yltricyclo[4.4.0.01,5]Dec-3-Ene
Pubchem ID : 91747196
Smiles : CC1=CCC23C(C)CCC(C(C)C)C2C13
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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 : 12
Flexibility : 0.083
Stereo Centers : 5
TPSA : 0
logS : -5.714
logP: 4.891
logD7.4 : 4.461
ABSORPTION
Caco-2 Permeability : -4.408
MDCK Permeability : 0.000017402
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.516
F30% : 0.809
DISTRIBUTION
PPB : 0.963713
VD : 2.571
BBB Penetration : 0.844
Fu : 0.0336191
METABOLISM
CYP 1A2 inhibitor : 0.318
CYP 1A2 substrate : 0.505
CYP 2C19 inhibitor : 0.215
CYP 2C19 substrate : 0.941
CYP 2C9 inhibitor : 0.408
CYP 2C9 substrate : 0.34
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.308
CYP 3A4 inhibitor : 0.315
CYP 3A4 substrate : 0.459
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 4.948
Fsp : 0.867
MCE-18 : 64.286
NPscore : 3.131
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 : 0.034
H-HT : 0.198
DILI : 0.145
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.538
FDAMDD : 0.232
Skin Sensitization : 0.039
Carcinogencity : 0.061
Eye Corrosion : 0.036
Eye Irritation : 0.283
Respiratory Toxicity : 0.31
Bioconcentration Factor : 3.377
IGC50 : 4.542
LC50FM : 5.148
LC50DM : 6.564
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.074
NR-ER-LBD : 0.728
NR-PPAR-gamma : 0.001
SR-ARE : 0.014
SR-ATAD5 : 0.005
SR-HSE : 0.209
SR-MMP : 0.473
SR-p53 : 0.007
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 : 18.693
t1/2 : 0.052
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