Natural Product: ENC000465

NPs Basic Information

Download MOL File
Name
Methylphosphonic acid
Molecular Formula CH5O3P
IUPAC Name*
methylphosphonic acid
SMILES
CP(=O)(O)O
InChI
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
InChIKey
YACKEPLHDIMKIO-UHFFFAOYSA-N
Synonyms
Methylphosphonic acid; 993-13-5; Methanephosphonic acid; Phosphonic acid, methyl-; METHYL PHOSPHONIC ACID; Phosphonic acid, P-methyl-; CHEMBL122938; CHEBI:45129; 329W4YM10Z; NSC-119358; methyl phosphonate; MFCD00002137; PHOSPHONOMETHYL GROUP; UNII-329W4YM10Z; HSDB 6762; VXA; EINECS 213-607-2; NSC 119358; Methyl-phosphonic acid; p-methylphosphonic acid; AI3-51156; EC 213-607-2; Methylphosphonic acid, 98%; DTXSID5047748; DIHYDROGEN METHYLPHOSPHONATE; BDBM50131862; NSC119358; ZINC84544184; METHYL PHOSPHONIC ACID [HSDB]; AKOS017343694; DB-009772; AM20120404; FT-0628284; Methylphosphonic acid, 99.0-101.0% (T); C20396; D95909; L000171; J-522698; Q15634110; 57H
CAS 993-13-5
PubChem CID 13818
ChEMBL ID CHEMBL122938
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Organic phosphonic acids
        • Subclass: Organic phosphonic acids
          • Direct Parent: Organic phosphonic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 96.022 ALogp: -1.6
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.424

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.922 MDCK Permeability: 0.00170799
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.514 20% Bioavailability (F20%): 0.144
30% Bioavailability (F30%): 0.889

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.35 Plasma Protein Binding (PPB): 14.69%
Volume Distribution (VD): 0.967 Fu: 86.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.429
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.692
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.049

ADMET: Excretion

Clearance (CL): 2.081 Half-life (T1/2): 0.742

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.526
Skin Sensitization: 0.568 Carcinogencity: 0.034
Eye Corrosion: 0.989 Eye Irritation: 0.994
Respiratory Toxicity: 0.503
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001064 0.233 D01GYT 0.381
ENC000037 0.211 D00NNC 0.296
ENC000009 0.200 D0I6JF 0.294
ENC000046 0.182 D0B4KH 0.292
ENC000469 0.176 D0DK8G 0.286
ENC000568 0.176 D00XUN 0.276
ENC000031 0.174 D00HNB 0.250
ENC000288 0.167 D09UXE 0.226
ENC000057 0.167 D0BF8G 0.206
ENC000058 0.167 D08QGD 0.200
*Note: the compound similarity was calculated by RDKIT.