NPs Basic Information

Name
Vaccinol S
Molecular Formula C17H24O4
IUPAC Name*
(2R,3S)-1-[(1R)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
SMILES
C[C@@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2CO1)O)CC=C(C)C)O)O
InChI
InChI=1S/C17H24O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,11,15-16,18-20H,5,8-9H2,1-3H3/t11-,15+,16+/m0/s1
InChIKey
JUJNVXXKTUEQPG-IUIKQTSFSA-N
Synonyms
Vaccinol S
CAS NA
PubChem CID 156581477
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarans

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: 292.4 ALogp: 2.2
HBD: 3 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 69.9 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.875 MDCK Permeability: 0.00000820
Pgp-inhibitor: 0.025 Pgp-substrate: 0.893
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.834
30% Bioavailability (F30%): 0.733

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.886 Plasma Protein Binding (PPB): 93.13%
Volume Distribution (VD): 1.927 Fu: 6.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.119 CYP1A2-substrate: 0.191
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.678
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.921
CYP2D6-inhibitor: 0.075 CYP2D6-substrate: 0.574
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.175

ADMET: Excretion

Clearance (CL): 10.887 Half-life (T1/2): 0.814

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.947
Drug-inuced Liver Injury (DILI): 0.142 AMES Toxicity: 0.624
Rat Oral Acute Toxicity: 0.283 Maximum Recommended Daily Dose: 0.929
Skin Sensitization: 0.888 Carcinogencity: 0.109
Eye Corrosion: 0.004 Eye Irritation: 0.349
Respiratory Toxicity: 0.664
*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.