Canonical Smiles : C1=Cn(C=C(C1=O)O)Cc(C(=O)O)N
Inchi Key : Wznjwvwktvetcg-Uhfffaoysa-N
IUPAC : 2-Amino-3-(3-Hydroxy-4-Oxopyridin-1-Yl)Propanoic Acid
Pubchem ID : 3862
Smiles : NC(Cn1ccc(=O)c(O)c1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.06
Volume : 184.976
Density : 1.071
nHA : 6
nHD : 4
nRot : 3
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 1
TPSA : 105.55
logS : -1.395
logP: -3.026
logD7.4 : -1.001
ABSORPTION
Caco-2 Permeability : -6.003
MDCK Permeability : 0.00273253
Pgp-inhibitor : 0
Pgp-substrate : 0.149
HIA : 0.025
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.125584
VD : 0.5
BBB Penetration : 0.471
Fu : 0.867701
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.054
CYP 2C19 inhibitor : 0.088
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.17
CYP 2D6 inhibitor : 0.04
CYP 2D6 substrate : 0.183
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.207
Fsp : 0.25
MCE-18 : 16
NPscore : 0.732
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 : 0.018
H-HT : 0.067
DILI : 0.666
AMES Toxicity : 0.343
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.008
Skin Sensitization : 0.159
Carcinogencity : 0.392
Eye Corrosion : 0.004
Eye Irritation : 0.04
Respiratory Toxicity : 0.092
Bioconcentration Factor : 0.206
IGC50 : 2.814
LC50FM : 3.163
LC50DM : 3.648
NR-AR : 0.011
NR-AR-LBD: 0.036
NR-AhR : 0.01
NR-Aromatase : 0.007
NR-ER : 0.042
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.005
SR-ARE : 0.021
SR-ATAD5 : 0.008
SR-HSE : 0.019
SR-MMP : 0.013
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 0
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 : 7.335
t1/2 : 0.719
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