Canonical Smiles : C=Ccc1=Ncccc1
Inchi Key : Xwyditrqxwmulz-Uhfffaoysa-N
IUPAC : 6-Prop-2-Enyl-2,3,4,5-Tetrahydropyridine
Pubchem ID : 157009993
Smiles : C=CCC1=NCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 123.1
Volume : 144.092
Density : 0.854
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 12.36
logS : -1.803
logP: 2.132
logD7.4 : 1.667
ABSORPTION
Caco-2 Permeability : -4.413
MDCK Permeability : 0.0000245611
Pgp-inhibitor : 0.008
Pgp-substrate : 0
HIA : 0.004
F20% : 0.523
F30% : 0.731
DISTRIBUTION
PPB : 0.855838
VD : 1.216
BBB Penetration : 0.997
Fu : 0.127416
METABOLISM
CYP 1A2 inhibitor : 0.361
CYP 1A2 substrate : 0.635
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.507
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.343
CYP 2D6 inhibitor : 0.197
CYP 2D6 substrate : 0.903
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.289
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MEDICINAL CHEMISTRY
QED : 0.499
SAscore : 3.286
Fsp : 0.625
MCE-18 : 6.462
NPscore : 0.929
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 : 0.016
H-HT : 0.143
DILI : 0.043
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.46
FDAMDD : 0.328
Skin Sensitization : 0.822
Carcinogencity : 0.831
Eye Corrosion : 0.728
Eye Irritation : 0.983
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.574
IGC50 : 2.321
LC50FM : 3.147
LC50DM : 4.092
NR-AR : 0.062
NR-AR-LBD: 0.004
NR-AhR : 0.047
NR-Aromatase : 0.014
NR-ER : 0.236
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.057
SR-ATAD5 : 0.01
SR-HSE : 0.421
SR-MMP : 0.009
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.368
t1/2 : 0.641
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