Canonical Smiles : C1C=CCNC1C2=CN=CC=C2
Inchi Key : SOPPBXUYQGUQHE-JTQLQIEISA-N
IUPAC : 3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
Pubchem ID : 11388
Smiles : C1=CCC(c2cccnc2)NC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 160.1
Volume : 175.851
Density : 0.91
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 : 0.438
logP: 0.964
logD7.4 : 0.935
ABSORPTION
Caco-2 Permeability : -4.309
MDCK Permeability : 0.00000521107
Pgp-inhibitor : 0
Pgp-substrate : 0.008
HIA : 0.011
F20% : 0.014
F30% : 0.131
DISTRIBUTION
PPB : 0.17719
VD : 2.724
BBB Penetration : 0.927
Fu : 0.815203
METABOLISM
CYP 1A2 inhibitor : 0.131
CYP 1A2 substrate : 0.751
CYP 2C19 inhibitor : 0.173
CYP 2C19 substrate : 0.775
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.765
CYP 2D6 inhibitor : 0.178
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.318
CYP 3A4 substrate : 0.295
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MEDICINAL CHEMISTRY
QED : 0.632
SAscore : 3.31
Fsp : 0.3
MCE-18 : 27.692
NPscore : 0.467
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 : 0.029
H-HT : 0.428
DILI : 0.035
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.743
FDAMDD : 0.838
Skin Sensitization : 0.889
Carcinogencity : 0.283
Eye Corrosion : 0.024
Eye Irritation : 0.022
Respiratory Toxicity : 0.8
Bioconcentration Factor : 0.665
IGC50 : 2.509
LC50FM : 3.221
LC50DM : 3.623
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.031
NR-Aromatase : 0.008
NR-ER : 0.063
NR-ER-LBD : 0.002
NR-PPAR-gamma : 0.004
SR-ARE : 0.04
SR-ATAD5 : 0.015
SR-HSE : 0.167
SR-MMP : 0.028
SR-p53 : 0.009
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 : 10.986
t1/2 : 0.559
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