Natural Product: ENC002557

NPs Basic Information

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Name
(R)-5-phosphonatomevalonate(3-)
Molecular Formula C6H10O7P-3
IUPAC Name*
(3R)-3-hydroxy-3-methyl-5-phosphonatooxypentanoate
SMILES
C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])O
InChI
InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1
InChIKey
OKZYCXHTTZZYSK-ZCFIWIBFSA-K
Synonyms
(R)-5-phosphonatomevalonate(3-); 73566-35-5; (R)-5-phosphonatomevalonate; (R)-mevalonate 5-phosphate; CHEBI:58146; DTXSID30994347; (R)-5-phosphonatomevalonate trianion; 3-Hydroxy-3-methyl-5-(phosphonatooxy)pentanoate; (3R)-3-hydroxy-3-methyl-5-phosphonatooxypentanoate; (3R)-3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate; Q27125216
CAS 73566-35-5
PubChem CID 25244548
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Short-chain hydroxy acids
          • Direct Parent: Short-chain hydroxy acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 225.11 ALogp: -1.6
HBD: 1 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 133.0 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.501

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.926 MDCK Permeability: 0.00099117
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.607 20% Bioavailability (F20%): 0.905
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.647 Plasma Protein Binding (PPB): 9.71%
Volume Distribution (VD): 0.262 Fu: 75.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.044
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.026 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.011

ADMET: Excretion

Clearance (CL): 1.6 Half-life (T1/2): 0.761

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.08
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.572
Skin Sensitization: 0.334 Carcinogencity: 0.041
Eye Corrosion: 0.977 Eye Irritation: 0.989
Respiratory Toxicity: 0.171
*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.