Natural Product: ENC000814

NPs Basic Information

Download MOL File
Name
2-Methylbutane-2,3-diol
Molecular Formula C5H12O2
IUPAC Name*
2-methylbutane-2,3-diol
SMILES
CC(C(C)(C)O)O
InChI
InChI=1S/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3
InChIKey
IDEOPBXRUBNYBN-UHFFFAOYSA-N
Synonyms
2-Methylbutane-2,3-diol; 5396-58-7; 2-Methyl-2,3-butanediol; 2,3-Butanediol, 2-methyl-; 2,3-Dihydroxy-2-methylbutane; 2-methyl-butane-2,3-diol; NSC4324; NSC 4324; EINECS 226-414-3; Trimethylathylenglykol; AI3-24428; 2-methylbutan-2,3-diol; 2-methyl-butan-2,3-diol; SCHEMBL270139; (+)2 methyl butane 2,3-diol; DTXSID50871126; NSC-4324; MFCD00154004; AKOS014316243; BS-17228; CS-0161391; D80869; EN300-119724
CAS 5396-58-7
PubChem CID 95362
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Tertiary alcohols

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: 104.15 ALogp: -0.1
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.509

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.481 MDCK Permeability: 0.00022776
Pgp-inhibitor: 0 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.919 Plasma Protein Binding (PPB): 11.01%
Volume Distribution (VD): 0.863 Fu: 82.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.158
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.836
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.58
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.383
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.216

ADMET: Excretion

Clearance (CL): 5.91 Half-life (T1/2): 0.667

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.086 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.079 Carcinogencity: 0.056
Eye Corrosion: 0.197 Eye Irritation: 0.982
Respiratory Toxicity: 0.012
*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
ENC001051 0.355 D08QGD 0.261
ENC000016 0.333 D08HZC 0.241
ENC001011 0.333 D07QKN 0.237
ENC000906 0.321 D0M8RC 0.213
ENC000719 0.308 D00ZOF 0.208
ENC000590 0.303 D07SJT 0.205
ENC000057 0.300 D02OAV 0.200
ENC001709 0.290 D0K5CB 0.200
ENC002736 0.286 D0SS4P 0.200
ENC000874 0.280 D06YPU 0.200
*Note: the compound similarity was calculated by RDKIT.