Natural Product: ENC000182

NPs Basic Information

Download MOL File
Name
3-Methylpentane
Molecular Formula C6H14
IUPAC Name*
3-methylpentane
SMILES
CCC(C)CC
InChI
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
InChIKey
PFEOZHBOMNWTJB-UHFFFAOYSA-N
Synonyms
3-METHYLPENTANE; 96-14-0; Pentane, 3-methyl-; 3-Methyl-pentane; Diethylmethylmethane; XD8O3ML76T; CHEBI:88373; NSC-66497; 3-Methylpentane, analytical standard; UNII-XD8O3ML76T; HSDB 5300; 3-methyl pentane; EINECS 202-481-4; NSC 66497; AI3-28852; 1,2-DIMETHYLBUTENE; 3-Methylpentane, >=99%; (C2H5)2CHCH3; CHEMBL357767; DTXSID8052647; NSC66497; ZINC1693925; MFCD00009342; AKOS015841880; DB-057623; FT-0616168; M0383; Q223107; J-002021
CAS 96-14-0
PubChem CID 7282
ChEMBL ID CHEMBL357767
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Branched alkanes

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: 86.18 ALogp: 3.2
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.484

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.201 MDCK Permeability: 0.00002320
Pgp-inhibitor: 0 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.058
30% Bioavailability (F30%): 0.166

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 83.78%
Volume Distribution (VD): 1.815 Fu: 13.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.922 CYP1A2-substrate: 0.857
CYP2C19-inhibitor: 0.303 CYP2C19-substrate: 0.844
CYP2C9-inhibitor: 0.387 CYP2C9-substrate: 0.436
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.136
CYP3A4-inhibitor: 0.033 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 9.511 Half-life (T1/2): 0.528

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.024
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.112 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.176 Carcinogencity: 0.12
Eye Corrosion: 0.992 Eye Irritation: 0.994
Respiratory Toxicity: 0.398
*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
ENC000768 0.519 D0ZK8H 0.296
ENC000307 0.500 D0A4JK 0.227
ENC001474 0.500 D0U3IG 0.208
ENC000225 0.458 D0Y3KG 0.206
ENC000396 0.435 D0M1PQ 0.206
ENC000561 0.429 D08QME 0.205
ENC001130 0.424 D0B7OD 0.191
ENC001788 0.414 D02KBD 0.191
ENC001138 0.407 D00MYT 0.188
ENC000416 0.407 D0F0YZ 0.188
*Note: the compound similarity was calculated by RDKIT.