Canonical Smiles : C1=CN(OC1=O)CC(C(=O)O)N
Inchi Key : BDHFFHBFJUZSBF-BYPYZUCNSA-N
IUPAC : (2S)-2-amino-3-(5-oxo-1,2-oxazol-2-yl)propanoic acid
Pubchem ID : 3080857
Smiles : NC(Cn1ccc(=O)o1)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.05
Volume : 153.021
Density : 1.124
nHA : 6
nHD : 3
nRot : 3
nRing : 1
Max Ring : 5
nHet: 6
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 98.46
logS : -0.891
logP: -2.813
logD7.4 : -1.54
ABSORPTION
Caco-2 Permeability : -5.926
MDCK Permeability : 0.0062112
Pgp-inhibitor : 0
Pgp-substrate : 0.27
HIA : 0.024
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.0908407
VD : 0.33
BBB Penetration : 0.573
Fu : 0.832749
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.136
CYP 2D6 inhibitor : 0.405
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.032
|
|
MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 3.978
Fsp : 0.333
MCE-18 : 14
NPscore : 0.298
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 : 0.021
H-HT : 0.149
DILI : 0.928
AMES Toxicity : 0.509
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.009
Skin Sensitization : 0.452
Carcinogencity : 0.645
Eye Corrosion : 0.009
Eye Irritation : 0.068
Respiratory Toxicity : 0.153
Bioconcentration Factor : 0.25
IGC50 : 2.845
LC50FM : 3.23
LC50DM : 3.161
NR-AR : 0.196
NR-AR-LBD: 0.034
NR-AhR : 0.004
NR-Aromatase : 0.002
NR-ER : 0.046
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.007
SR-ARE : 0.035
SR-ATAD5 : 0.009
SR-HSE : 0.005
SR-MMP : 0.005
SR-p53 : 0.006
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 : 0
EXCRETION
CL : 5.337
t1/2 : 0.704
|