NPs Basic Information

Name
2,4-dihydroxy-3,5,6-trimethylbenzene
Molecular Formula C9H12O2
IUPAC Name*
2,4,5-trimethylbenzene-1,3-diol
SMILES
Cc1cc(O)c(C)c(O)c1C
InChI
InChI=1S/C9H12O2/c1-5-4-8(10)7(3)9(11)6(5)2/h4,10-11H,1-3H3
InChIKey
KRIDOPOPBBSDNT-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Resorcinols

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: 152.19 ALogp: 2.0
HBD: 2 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.6

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.6 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0.002 Pgp-substrate: 0.113
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.967
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.467 Plasma Protein Binding (PPB): 93.28%
Volume Distribution (VD): 0.504 Fu: 5.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.859 CYP1A2-substrate: 0.951
CYP2C19-inhibitor: 0.159 CYP2C19-substrate: 0.573
CYP2C9-inhibitor: 0.092 CYP2C9-substrate: 0.719
CYP2D6-inhibitor: 0.281 CYP2D6-substrate: 0.775
CYP3A4-inhibitor: 0.055 CYP3A4-substrate: 0.281

ADMET: Excretion

Clearance (CL): 16.081 Half-life (T1/2): 0.868

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.056 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.446 Maximum Recommended Daily Dose: 0.81
Skin Sensitization: 0.923 Carcinogencity: 0.266
Eye Corrosion: 0.936 Eye Irritation: 0.973
Respiratory Toxicity: 0.52
*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
ENC005228 1.000 D09EBS 0.274
ENC002928 1.000 D06GIP 0.267
ENC003332 0.667 D0FA2O 0.250
ENC005901 0.641 D0L5FY 0.246
ENC002155 0.610 D0N0OU 0.227
ENC002653 0.590 D05QDC 0.227
ENC004206 0.581 D0Y7PG 0.224
ENC000729 0.580 D07MUN 0.220
ENC000674 0.551 D08HUC 0.217
ENC004205 0.550 D0I8FI 0.214
*Note: the compound similarity was calculated by RDKIT.