Natural Product: ENC001168

NPs Basic Information

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Name
Octadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester
Molecular Formula C22H46O3Si
IUPAC Name*
methyl 2-trimethylsilyloxyoctadecanoate
SMILES
CCCCCCCCCCCCCCCCC(C(=O)OC)O[Si](C)(C)C
InChI
InChI=1S/C22H46O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(23)24-2)25-26(3,4)5/h21H,6-20H2,1-5H3
InChIKey
MPVPFICBAYSSLQ-UHFFFAOYSA-N
Synonyms
Octadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester; 56196-58-8; Methylstearate, 2-trimethylsiloxy; 2-(Trimethylsilyloxy)stearic acid methyl ester; DTXSID301346993; Methyl stearate, 2-trimethylsiloxy; methyl trimethylsiloxy octadecanoate; Methyl 2-hydroxystearate, TMS derivative; Methyl 2-[(trimethylsilyl)oxy]octadecanoate; METHYL 2-TRIMETHYLSILOXYOCTADECANOATE; Methyl 2-[(trimethylsilyl)oxy]octadecanoate #; .alpha.-Hydroxystearic acid, O-TMS, methyl ester; Octadecanoic acid, 2-hydroxy, methyl ester, O-TMS
CAS 56196-58-8
PubChem CID 524479
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 386.7 ALogp: 7.3
HBD: 0 HBA: 3
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 35.5 Aromatic Rings: 0
Heavy Atoms: 26 QED Weighted: 0.141

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.777 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0.171 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 100.15%
Volume Distribution (VD): 2.603 Fu: 0.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.218 CYP1A2-substrate: 0.568
CYP2C19-inhibitor: 0.479 CYP2C19-substrate: 0.832
CYP2C9-inhibitor: 0.206 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.135 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.346 CYP3A4-substrate: 0.072

ADMET: Excretion

Clearance (CL): 3.356 Half-life (T1/2): 0.047

ADMET: Toxicity

hERG Blockers: 0.331 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.237 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.963 Carcinogencity: 0.03
Eye Corrosion: 0.995 Eye Irritation: 0.972
Respiratory Toxicity: 0.948
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.