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Name |
Phosphohydroxypyruvate
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Molecular Formula | C3H2O7P-3 | |
IUPAC Name* |
2-oxo-3-phosphonatooxypropanoate
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SMILES |
C(C(=O)C(=O)[O-])OP(=O)([O-])[O-]
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InChI |
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
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InChIKey |
LFLUCDOSQPJJBE-UHFFFAOYSA-K
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Synonyms |
phosphohydroxypyruvate; 3-Phosphooxypyruvate; 3-phospho-hydroxypyruvate; 3-phosphonatooxypyruvate(3-); 2-oxo-3-phosphonatooxypropanoate; 3-p-hydroxy-pyr; 3-p-OH-pyruvate; phosphohydroxypyruate; 3-P-hydroxypyruvate; 3-phosphohydroxy-pyr; 3-p-OH-pyr; CHEBI:18110; DTXSID80863291; 2-Oxo-3-(phosphonooxy)propanoate; 2-oxo-3-(phosphonatooxy)propanoate; Q27102826
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CAS | NA | |
PubChem CID | 5460375 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 181.02 | ALogp: | -1.6 |
HBD: | 0 | HBA: | 7 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 130.0 | Aromatic Rings: | 0 |
Heavy Atoms: | 11 | QED Weighted: | 0.318 |
Caco-2 Permeability: | -5.886 | MDCK Permeability: | 0.00149300 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.924 | 20% Bioavailability (F20%): | 0.992 |
30% Bioavailability (F30%): | 0.996 |
Blood-Brain-Barrier Penetration (BBB): | 0.763 | Plasma Protein Binding (PPB): | 11.18% |
Volume Distribution (VD): | 0.233 | Fu: | 81.51% |
CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.043 |
CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.035 |
CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.432 |
CYP2D6-inhibitor: | 0.039 | CYP2D6-substrate: | 0.105 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.01 |
Clearance (CL): | 1.574 | Half-life (T1/2): | 0.84 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.048 |
Drug-inuced Liver Injury (DILI): | 0.765 | AMES Toxicity: | 0.051 |
Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.039 |
Skin Sensitization: | 0.537 | Carcinogencity: | 0.04 |
Eye Corrosion: | 0.993 | Eye Irritation: | 0.99 |
Respiratory Toxicity: | 0.438 |