Natural Product: ENC001159

NPs Basic Information

Download MOL File
Name
2,3-Dihydroxyoctadecanoic acid
Molecular Formula C18H36O4
IUPAC Name*
2,3-dihydroxyoctadecanoic acid
SMILES
CCCCCCCCCCCCCCCC(C(C(=O)O)O)O
InChI
InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
InChIKey
UAZFXPRZXKJSFJ-UHFFFAOYSA-N
Synonyms
2,3-Dihydroxyoctadecanoic acid; 2,3-Dihydroxystearic acid; 2,3-dihydroxy stearic acid; 2,3-dihydroxy-octadecanoic acid; 68601-97-8; SCHEMBL7083858; DTXSID00334913; 2,3-Dihydroxyoctadecanoic acid #; CHEBI:188217; LMFA02000137
CAS 68601-97-8
PubChem CID 522305
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 acids and conjugate
          • Direct Parent: Long-chain fatty acids

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: 316.5 ALogp: 6.3
HBD: 3 HBA: 4
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 77.8 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.356

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.936 MDCK Permeability: 0.00002940
Pgp-inhibitor: 0.015 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.052 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.743 Plasma Protein Binding (PPB): 97.34%
Volume Distribution (VD): 0.833 Fu: 1.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.069 CYP1A2-substrate: 0.164
CYP2C19-inhibitor: 0.172 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.267 CYP2C9-substrate: 0.971
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.041
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.023

ADMET: Excretion

Clearance (CL): 5.215 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.055
Drug-inuced Liver Injury (DILI): 0.197 AMES Toxicity: 0.061
Rat Oral Acute Toxicity: 0.055 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.327 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.033
Respiratory Toxicity: 0.408
*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.