Canonical Smiles : C=Cc1Cn2Ccc1Cc2C3=C(C4=Cc=Cc=C4N3)Cco
Inchi Key : Yaukscgkzyuzrh-Deyywgmasa-N
IUPAC : 2-[2-[(2S,4S,5R)-5-Ethenyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-1H-Indol-3-Yl]Ethanol
Pubchem ID : 94151
Smiles : C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.19
Volume : 320.556
Density : 0.924
nHA : 3
nHD : 2
nRot : 4
nRing : 5
Max Ring : 9
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 4
TPSA : 39.26
logS : -2.615
logP: 2.977
logD7.4 : 2.817
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.0000134196
Pgp-inhibitor : 0.964
Pgp-substrate : 0.016
HIA : 0.006
F20% : 0.197
F30% : 0.004
DISTRIBUTION
PPB : 0.763333
VD : 2.115
BBB Penetration : 0.762
Fu : 0.232639
METABOLISM
CYP 1A2 inhibitor : 0.266
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.185
CYP 2C19 substrate : 0.539
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.296
CYP 2D6 inhibitor : 0.9
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.425
CYP 3A4 substrate : 0.787
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MEDICINAL CHEMISTRY
QED : 0.85
SAscore : 4.47
Fsp : 0.474
MCE-18 : 70
NPscore : 1.008
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.489
H-HT : 0.113
DILI : 0.028
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.819
FDAMDD : 0.949
Skin Sensitization : 0.043
Carcinogencity : 0.621
Eye Corrosion : 0.003
Eye Irritation : 0.033
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.574
IGC50 : 2.305
LC50FM : 3.65
LC50DM : 5.468
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.91
NR-Aromatase : 0.012
NR-ER : 0.084
NR-ER-LBD : 0.254
NR-PPAR-gamma : 0.003
SR-ARE : 0.075
SR-ATAD5 : 0.007
SR-HSE : 0.272
SR-MMP : 0.327
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.926
t1/2 : 0.451
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