NPs Basic Information

Name
Methyl 2,4-dihydroxy-6-methylbenzoate
Molecular Formula C9H10O4
IUPAC Name*
methyl 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)OC)O)O
InChI
InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
InChIKey
NCCWCZLEACWJIN-UHFFFAOYSA-N
Synonyms
Methyl orsellinate; Methyl 2,4-dihydroxy-6-methylbenzoate; 3187-58-4; methylorsellinate; Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester; orsellinic acid methyl ester; Methyl 2,4-dihydroxy-6-methyl benzoate; CHEMBL454431; Orsellinic acid monomethyl ester; CHEBI:67898; 2,4-Dihydroxy-6-methylbenzoic acid methyl ester; Methyl 4,6-dihydroxy-2-methylbenzoate; Methyl o-orsellinate; Orsellinic acid methyl; Spectrum2_001751; .beta.-Resorcylic acid, 6-methyl-, methyl ester; SPECTRUM210925; MLS000728678; SCHEMBL370816; Benzoic acid,2,4-dihydroxy-6-methyl-, methyl ester; SPBio_001882; Methyl 6-methyl-ss-resorcylate; DTXSID2062901; HMS2267N11; ZINC391406; BDBM50294528; CCG-39451; AKOS000349113; methyl 2,4-dihydroxy-6-methyl-benzoate; NCGC00095797-01; BS-25248; SMR000470886; BB 0218022; CS-0023752; SR-01000761473; SR-01000761473-2; BRD-K12202814-001-05-8; Q27136372
CAS 3187-58-4
PubChem CID 76658
ChEMBL ID CHEMBL454431
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 182.17 ALogp: 2.0
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.649 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0.001 Pgp-substrate: 0.029
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.148
30% Bioavailability (F30%): 0.197

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.249 Plasma Protein Binding (PPB): 88.49%
Volume Distribution (VD): 0.797 Fu: 13.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.868
CYP2C19-inhibitor: 0.233 CYP2C19-substrate: 0.086
CYP2C9-inhibitor: 0.192 CYP2C9-substrate: 0.894
CYP2D6-inhibitor: 0.491 CYP2D6-substrate: 0.514
CYP3A4-inhibitor: 0.625 CYP3A4-substrate: 0.177

ADMET: Excretion

Clearance (CL): 14.547 Half-life (T1/2): 0.886

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.513 AMES Toxicity: 0.148
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.524
Skin Sensitization: 0.548 Carcinogencity: 0.032
Eye Corrosion: 0.275 Eye Irritation: 0.98
Respiratory Toxicity: 0.501
*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.