NPs Basic Information

Name
Phosphohydroxypyruvate
Molecular Formula C3H2O7P-3
IUPAC Name*
2-oxo-3-phosphonatooxypropanoate
SMILES
C(C(=O)C(=O)[O-])OP(=O)([O-])[O-]
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
InChIKey
LFLUCDOSQPJJBE-UHFFFAOYSA-K
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
CAS NA
PubChem CID 5460375
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Glycerone phosphates

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.763 Plasma Protein Binding (PPB): 11.18%
Volume Distribution (VD): 0.233 Fu: 81.51%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 1.574 Half-life (T1/2): 0.84

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.