Canonical Smiles : CN1CCC=C(C1)C(=O)OC
Inchi Key : HJJPJSXJAXAIPN-UHFFFAOYSA-N
IUPAC : methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Pubchem ID : 2230
Smiles : COC(=O)C1=CCCN(C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 155.09
Volume : 161.672
Density : 0.959
nHA : 3
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 29.54
logS : 0.623
logP: 0.151
logD7.4 : 0.636
ABSORPTION
Caco-2 Permeability : -4.445
MDCK Permeability : 0.0000386747
Pgp-inhibitor : 0.002
Pgp-substrate : 0.016
HIA : 0.008
F20% : 0.763
F30% : 0.543
DISTRIBUTION
PPB : 0.127405
VD : 1.642
BBB Penetration : 0.89
Fu : 0.930929
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.61
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.265
CYP 2D6 inhibitor : 0.094
CYP 2D6 substrate : 0.884
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.457
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MEDICINAL CHEMISTRY
QED : 0.514
SAscore : 2.617
Fsp : 0.625
MCE-18 : 8.769
NPscore : 0.787
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.224
DILI : 0.199
AMES Toxicity : 0.625
Rat Oral Acute Toxicity : 0.115
FDAMDD : 0.625
Skin Sensitization : 0.951
Carcinogencity : 0.696
Eye Corrosion : 0.899
Eye Irritation : 0.62
Respiratory Toxicity : 0.547
Bioconcentration Factor : 0.331
IGC50 : 1.95
LC50FM : 2.788
LC50DM : 3.363
NR-AR : 0.033
NR-AR-LBD: 0.005
NR-AhR : 0.011
NR-Aromatase : 0.014
NR-ER : 0.123
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.104
SR-ATAD5 : 0.01
SR-HSE : 0.011
SR-MMP : 0.005
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.997
t1/2 : 0.746
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