Natural Product: ENC000521

NPs Basic Information

Download MOL File
Name
1-Octadecanethiol
Molecular Formula C18H38S
IUPAC Name*
octadecane-1-thiol
SMILES
CCCCCCCCCCCCCCCCCCS
InChI
InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChIKey
QJAOYSPHSNGHNC-UHFFFAOYSA-N
Synonyms
octadecane-1-thiol; 1-OCTADECANETHIOL; 2885-00-9; Octadecanethiol; n-Octadecyl mercaptan; Stearyl mercaptan; Octadecyl mercaptan; 1-Mercaptooctadecane; OCTADECANTHIOL; n-octadecanethiol; Octadecanethol; stearylmercaptan; octadecane thiol; 1-octadecanthiol; Octadecylmercaptan; 1-Octadecane thiol; NSC 5545; 1-octadecylmercaptan; EINECS 220-744-1; MFCD00004886; 1-Octadecanethiol, 98%; SCHEMBL25850; DTXSID0062686; NSC5545; AMY11252; NSC-5545; NSC11886; NSC-11886; ZINC86050946; AKOS015843216; DB-047474; 1-Octadecanethiol, purum, >=95.0% (GC); FT-0634531; O0005; D70540; A819631; J-017298; J-523822; 17322-94-0
CAS 2885-00-9
PubChem CID 17905
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organosulfur compounds
      • Class: Thiols
        • Subclass: Alkylthiols
          • Direct Parent: Alkylthiols

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: 286.6 ALogp: 9.4
HBD: 1 HBA: 1
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 1.0 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.226

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.945 MDCK Permeability: 0.00001070
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.141
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 100.43%
Volume Distribution (VD): 4.324 Fu: 1.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.189 CYP1A2-substrate: 0.177
CYP2C19-inhibitor: 0.285 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.076 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.163 CYP2D6-substrate: 0.073
CYP3A4-inhibitor: 0.163 CYP3A4-substrate: 0.035

ADMET: Excretion

Clearance (CL): 5.933 Half-life (T1/2): 0.048

ADMET: Toxicity

hERG Blockers: 0.103 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.557 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.964 Carcinogencity: 0.047
Eye Corrosion: 0.993 Eye Irritation: 0.957
Respiratory Toxicity: 0.671
*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
ENC000428 0.833 D00AOJ 0.694
ENC000527 0.833 D07ILQ 0.597
ENC000284 0.833 D00FGR 0.548
ENC000429 0.833 D0Z5SM 0.535
ENC000285 0.794 D05ATI 0.457
ENC000745 0.794 D0O1PH 0.440
ENC000486 0.783 D00STJ 0.420
ENC000400 0.783 D0T9TJ 0.354
ENC000666 0.769 D0P1RL 0.340
ENC001124 0.769 D00MLW 0.324
*Note: the compound similarity was calculated by RDKIT.