Canonical Smiles : C(C(=O)O)Ncp(=O)(O)O
Inchi Key : Xddaorkbjwwyjs-Uhfffaoysa-N
IUPAC : 2-(Phosphonomethylamino)Acetic Acid
Pubchem ID : 3496
Smiles : O=C(O)CNC[PH](=O)(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 169.01
Volume : 132.583
Density : 1.275
nHA : 6
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 3
Flexibility : 1.333
Stereo Centers : 0
TPSA : 103.7
logS : -0.089
logP: -3.454
logD7.4 : -1.5
ABSORPTION
Caco-2 Permeability : -6.208
MDCK Permeability : 0.000399832
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.906
F20% : 0.955
F30% : 0.987
DISTRIBUTION
PPB : 0.116715
VD : 0.599
BBB Penetration : 0.382
Fu : 0.916386
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.04
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.792
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.464
SAscore : 4.542
Fsp : 0.667
MCE-18 : 0
NPscore : -0.01
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 : 0.007
H-HT : 0.184
DILI : 0.027
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.918
Skin Sensitization : 0.472
Carcinogencity : 0.041
Eye Corrosion : 0.981
Eye Irritation : 0.946
Respiratory Toxicity : 0.757
Bioconcentration Factor : 0.151
IGC50 : 2.351
LC50FM : 3.794
LC50DM : 3.503
NR-AR : 0.003
NR-AR-LBD: 0.001
NR-AhR : 0.002
NR-Aromatase : 0.001
NR-ER : 0.019
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.002
SR-ARE : 0.001
SR-ATAD5 : 0.003
SR-HSE : 0.003
SR-MMP : 0.002
SR-p53 : 0.019
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 : 1.897
t1/2 : 0.734
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