Canonical Smiles : C1=C(NC=N1)CC(C(=O)O)N
Inchi Key : HNDVDQJCIGZPNO-YFKPBYRVSA-N
IUPAC : (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
Pubchem ID : 6274
Smiles : C1=C(NC=N1)CC(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 155.07
Volume : 146.437
Density : 1.059
nHA : 5
nHD : 4
nRot : 3
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 1
TPSA : 92
logS : -0.875
logP: -3.186
logD7.4 : -1.514
ABSORPTION
Caco-2 Permeability : -5.56
MDCK Permeability : 0.0000207749
Pgp-inhibitor : 0.001
Pgp-substrate : 0.067
HIA : 0.014
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.0825842
VD : 0.486
BBB Penetration : 0.86
Fu : 0.967134
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.123
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.59
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.054
CYP 3A4 inhibitor : 0.057
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 3.192
Fsp : 0.333
MCE-18 : 12
NPscore : 0.446
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 : 0.07
H-HT : 0.068
DILI : 0.027
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.164
FDAMDD : 0.019
Skin Sensitization : 0.815
Carcinogencity : 0.018
Eye Corrosion : 0.004
Eye Irritation : 0.086
Respiratory Toxicity : 0.098
Bioconcentration Factor : -0.064
IGC50 : 2.208
LC50FM : 2.916
LC50DM : 3.412
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.008
NR-ER : 0.035
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.005
SR-ARE : 0.014
SR-ATAD5 : 0.009
SR-HSE : 0.005
SR-MMP : 0.006
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 : 9.116
t1/2 : 0.886
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