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Details of : Nicotine Alkaloid
Canonical Smiles : Cn1Cccc1C2=Cn=Cc=C2
Inchi Key : Snicxcgakadscv-Uhfffaoysa-N
IUPAC : 3-(1-Methylpyrrolidin-2-Yl)Pyridine
Pubchem ID : 942
Smiles : CN1CCCC1c1cccnc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.12
Volume : 178.488
Density : 0.908
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 16.13
logS : 0.573
logP: 0.885
logD7.4 : 0.735
ABSORPTION
Caco-2 Permeability : -4.299
MDCK Permeability : 0.0000144299
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.008
F30% : 0.046
DISTRIBUTION
PPB : 0.195623
VD : 2.774
BBB Penetration : 0.968
Fu : 0.787077
METABOLISM
CYP 1A2 inhibitor : 0.109
CYP 1A2 substrate : 0.894
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.507
CYP 2D6 inhibitor : 0.182
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.174
CYP 3A4 substrate : 0.738
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.5
Fsp : 0.5
MCE-18 : 31.8
NPscore : -0.412
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 : 0.049
H-HT : 0.221
DILI : 0.04
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.865
FDAMDD : 0.778
Skin Sensitization : 0.918
Carcinogencity : 0.235
Eye Corrosion : 0.014
Eye Irritation : 0.056
Respiratory Toxicity : 0.962
Bioconcentration Factor : 0.774
IGC50 : 2.486
LC50FM : 3.024
LC50DM : 3.482
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.009
NR-ER : 0.138
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.002
SR-ARE : 0.034
SR-ATAD5 : 0.004
SR-HSE : 0.379
SR-MMP : 0.014
SR-p53 : 0.023
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 : 15.401
t1/2 : 0.672
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