Natural Product: ENC000420

NPs Basic Information

Download MOL File
Name
2-Nonanol
Molecular Formula C9H20O
IUPAC Name*
nonan-2-ol
SMILES
CCCCCCCC(C)O
InChI
InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3
InChIKey
NGDNVOAEIVQRFH-UHFFFAOYSA-N
Synonyms
2-NONANOL; NONAN-2-OL; 628-99-9; 1-Methyl-1-octanol; 2-Nonyl Alcohol; Methyl heptyl carbinol; Heptylmethylcarbinol; Heptyl methyl carbinol; Methylheptylcarbinol; n-Nonan-2-ol; FEMA No. 3315; Nonanol-(2); CHEBI:78304; NSC-9481; MFCD00004593; 292T5234DX; 2-hydroxynonane; 1-Octanol, methyl-; 2-Nonanol (natural); UNII-292T5234DX; NSC9481; NSC 9481; EINECS 211-065-1; 2-Nonanol, 99%; AI3-37210; DL-NONAN-2-OL; 2-NONANOL [FHFI]; 2-Nonanol, >=97%; SCHEMBL162308; CHEMBL454517; (+/-)-2-NONANOL; FEMA 3315; DTXSID60862323; LMFA05000619; AKOS009157271; SB83909; AS-56260; CS-0319684; FT-0626937; FT-0770586; FT-0771718; N0334; D97855; A868320; Q4596913
CAS 628-99-9
PubChem CID 12367
ChEMBL ID CHEMBL454517
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty 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: 144.25 ALogp: 3.4
HBD: 1 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.279 MDCK Permeability: 0.00002310
Pgp-inhibitor: 0 Pgp-substrate: 0.246
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.841
30% Bioavailability (F30%): 0.904

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.945 Plasma Protein Binding (PPB): 85.20%
Volume Distribution (VD): 1.076 Fu: 19.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.846 CYP1A2-substrate: 0.801
CYP2C19-inhibitor: 0.32 CYP2C19-substrate: 0.561
CYP2C9-inhibitor: 0.216 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.027 CYP3A4-substrate: 0.131

ADMET: Excretion

Clearance (CL): 9.088 Half-life (T1/2): 0.529

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.448 Carcinogencity: 0.078
Eye Corrosion: 0.948 Eye Irritation: 0.986
Respiratory Toxicity: 0.116
*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
ENC000459 0.688 D05ATI 0.298
ENC000797 0.629 D0I4DQ 0.297
ENC000554 0.588 D01QLH 0.289
ENC001148 0.579 D02MLW 0.286
ENC000558 0.579 D0AY9Q 0.278
ENC000583 0.550 D0G2KD 0.271
ENC000398 0.545 D0D9NY 0.268
ENC000519 0.541 D0Z5SM 0.266
ENC001155 0.537 D0E4WR 0.265
ENC000490 0.537 D0XN8C 0.265
*Note: the compound similarity was calculated by RDKIT.