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Details of : N-Methyl-L-Anabasine
Canonical Smiles : Cn1Ccccc1C2=Cn=Cc=C2
Inchi Key : Whaihnkqzomxjj-Nshdsacasa-N
IUPAC : 3-[(2S)-1-Methylpiperidin-2-Yl]Pyridine
Pubchem ID : 927709
Smiles : CN1CCCCC1c1cccnc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 176.13
Volume : 195.784
Density : 0.9
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 1
TPSA : 16.13
logS : 0.33
logP: 1.343
logD7.4 : 1.063
ABSORPTION
Caco-2 Permeability : -4.289
MDCK Permeability : 0.0000150197
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.013
F30% : 0.032
DISTRIBUTION
PPB : 0.220532
VD : 2.666
BBB Penetration : 0.964
Fu : 0.735354
METABOLISM
CYP 1A2 inhibitor : 0.167
CYP 1A2 substrate : 0.921
CYP 2C19 inhibitor : 0.165
CYP 2C19 substrate : 0.955
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.498
CYP 2D6 inhibitor : 0.3
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.338
CYP 3A4 substrate : 0.721
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 2.468
Fsp : 0.545
MCE-18 : 32.294
NPscore : -0.414
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 : 0.056
H-HT : 0.239
DILI : 0.04
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.895
FDAMDD : 0.767
Skin Sensitization : 0.924
Carcinogencity : 0.194
Eye Corrosion : 0.015
Eye Irritation : 0.055
Respiratory Toxicity : 0.969
Bioconcentration Factor : 1.06
IGC50 : 2.846
LC50FM : 3.295
LC50DM : 3.539
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.024
NR-ER : 0.137
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.002
SR-ARE : 0.037
SR-ATAD5 : 0.004
SR-HSE : 0.488
SR-MMP : 0.024
SR-p53 : 0.024
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 : 14.764
t1/2 : 0.636
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