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Details of : 1,2(Beta-Pyridyl)Piperidine-Anabasine
Canonical Smiles : C1CCNC(C1)C2=CN=CC=C2
Inchi Key : MTXSIJUGVMTTMU-UHFFFAOYSA-N
IUPAC : 3-piperidin-2-ylpyridine
Pubchem ID : 2181
Smiles : c1cncc(C2CCCCN2)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.12
Volume : 178.488
Density : 0.908
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 1
TPSA : 24.92
logS : 0.344
logP: 0.941
logD7.4 : 0.949
ABSORPTION
Caco-2 Permeability : -4.464
MDCK Permeability : 0.00000963357
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.01
F20% : 0.668
F30% : 0.564
DISTRIBUTION
PPB : 0.149665
VD : 2.568
BBB Penetration : 0.804
Fu : 0.814198
METABOLISM
CYP 1A2 inhibitor : 0.101
CYP 1A2 substrate : 0.781
CYP 2C19 inhibitor : 0.188
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.453
CYP 2D6 inhibitor : 0.138
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.362
CYP 3A4 substrate : 0.459
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MEDICINAL CHEMISTRY
QED : 0.682
SAscore : 2.659
Fsp : 0.5
MCE-18 : 29.333
NPscore : -0.086
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.547
DILI : 0.044
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.909
FDAMDD : 0.672
Skin Sensitization : 0.912
Carcinogencity : 0.081
Eye Corrosion : 0.027
Eye Irritation : 0.046
Respiratory Toxicity : 0.949
Bioconcentration Factor : 0.799
IGC50 : 2.728
LC50FM : 3.248
LC50DM : 3.572
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.05
NR-Aromatase : 0.518
NR-ER : 0.094
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.002
SR-ARE : 0.051
SR-ATAD5 : 0.022
SR-HSE : 0.704
SR-MMP : 0.035
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.358
t1/2 : 0.412
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