NPs Basic Information

Name
Sulfurous acid, octyl 2-pentyl ester
Molecular Formula C13H28O3S
IUPAC Name*
octyl pentan-2-yl sulfite
SMILES
CCCCCCCCOS(=O)OC(C)CCC
InChI
InChI=1S/C13H28O3S/c1-4-6-7-8-9-10-12-15-17(14)16-13(3)11-5-2/h13H,4-12H2,1-3H3
InChIKey
BNXBRSVVGVEWKZ-UHFFFAOYSA-N
Synonyms
Sulfurous acid, octyl 2-pentyl ester
CAS NA
PubChem CID 6421058
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Organooxygen compounds

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: 264.43 ALogp: 5.3
HBD: 0 HBA: 4
Rotatable Bonds: 12 Lipinski's rule of five: Accepted
Polar Surface Area: 54.7 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.545 MDCK Permeability: 0.00002780
Pgp-inhibitor: 0.989 Pgp-substrate: 0.935
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.034
30% Bioavailability (F30%): 0.534

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.636 Plasma Protein Binding (PPB): 96.61%
Volume Distribution (VD): 1.161 Fu: 2.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.929
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.579
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.158
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.122

ADMET: Excretion

Clearance (CL): 7.595 Half-life (T1/2): 0.111

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.932
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.178
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.074
Skin Sensitization: 0.94 Carcinogencity: 0.943
Eye Corrosion: 0.974 Eye Irritation: 0.983
Respiratory Toxicity: 0.938
*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.