Canonical Smiles : C=CC1CN2CCC1CC2C(=O)C3=CC=NC4=CC=CC=C34
Inchi Key : AEFOLTVWSRMXMW-IXRXBBNISA-N
IUPAC : [(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
Pubchem ID : 25201712
Smiles : C=CC1CN2CCC1CC2C(=O)c1ccnc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.16
Volume : 315.283
Density : 0.927
nHA : 3
nHD : 0
nRot : 3
nRing : 5
Max Ring : 10
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 4
TPSA : 33.2
logS : -3.162
logP: 3.193
logD7.4 : 2.632
ABSORPTION
Caco-2 Permeability : -4.613
MDCK Permeability : 0.0000209688
Pgp-inhibitor : 0.959
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.018
F30% : 0.002
DISTRIBUTION
PPB : 0.888823
VD : 2.871
BBB Penetration : 0.915
Fu : 0.141639
METABOLISM
CYP 1A2 inhibitor : 0.516
CYP 1A2 substrate : 0.858
CYP 2C19 inhibitor : 0.566
CYP 2C19 substrate : 0.855
CYP 2C9 inhibitor : 0.257
CYP 2C9 substrate : 0.246
CYP 2D6 inhibitor : 0.954
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.88
CYP 3A4 substrate : 0.56
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MEDICINAL CHEMISTRY
QED : 0.643
SAscore : 4.329
Fsp : 0.368
MCE-18 : 70.769
NPscore : 0.285
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.648
H-HT : 0.954
DILI : 0.526
AMES Toxicity : 0.631
Rat Oral Acute Toxicity : 0.245
FDAMDD : 0.618
Skin Sensitization : 0.04
Carcinogencity : 0.499
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.88
Bioconcentration Factor : 0.95
IGC50 : 3.779
LC50FM : 4.15
LC50DM : 4.96
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.795
NR-Aromatase : 0.009
NR-ER : 0.127
NR-ER-LBD : 0.398
NR-PPAR-gamma : 0.002
SR-ARE : 0.499
SR-ATAD5 : 0.007
SR-HSE : 0.773
SR-MMP : 0.33
SR-p53 : 0.179
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.738
t1/2 : 0.099
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