NPs Basic Information

Name
2-(2,3-Epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl) benzaldehyde
Molecular Formula C19H22O3
IUPAC Name*
6-[(3-butylideneoxiran-2-ylidene)methyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILES
CCCC=C1C(=CC2=C(C(=C(C=C2)CC=C(C)C)O)C=O)O1
InChI
InChI=1S/C19H22O3/c1-4-5-6-17-18(22-17)11-15-10-9-14(8-7-13(2)3)19(21)16(15)12-20/h6-7,9-12,21H,4-5,8H2,1-3H3
InChIKey
BKFATRZWUAKIEO-UHFFFAOYSA-N
Synonyms
2-(2,3-epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl) benzaldehyde
CAS NA
PubChem CID 155907371
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Hydroxybenzaldehydes

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: 298.4 ALogp: 5.3
HBD: 1 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 49.8 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.447

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.958 MDCK Permeability: 0.00003470
Pgp-inhibitor: 0.982 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.065 Plasma Protein Binding (PPB): 99.92%
Volume Distribution (VD): 5.469 Fu: 1.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.973 CYP1A2-substrate: 0.191
CYP2C19-inhibitor: 0.952 CYP2C19-substrate: 0.297
CYP2C9-inhibitor: 0.821 CYP2C9-substrate: 0.892
CYP2D6-inhibitor: 0.509 CYP2D6-substrate: 0.701
CYP3A4-inhibitor: 0.487 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 6.46 Half-life (T1/2): 0.478

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.694
Drug-inuced Liver Injury (DILI): 0.099 AMES Toxicity: 0.199
Rat Oral Acute Toxicity: 0.806 Maximum Recommended Daily Dose: 0.839
Skin Sensitization: 0.96 Carcinogencity: 0.374
Eye Corrosion: 0.041 Eye Irritation: 0.86
Respiratory Toxicity: 0.883
*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.