Natural Product: ENC005701

NPs Basic Information

Download MOL File
Name
Chlorophenol B
Molecular Formula C11H12Cl2O3
IUPAC Name*
3,5-dichloro-2,4-dimethoxy-6-prop-1-enylphenol
SMILES
CC=Cc1c(O)c(OC)c(Cl)c(OC)c1Cl
InChI
InChI=1S/C11H12Cl2O3/c1-4-5-6-7(12)10(15-2)8(13)11(16-3)9(6)14/h4-5,14H,1-3H3/b5-4+
InChIKey
GRULDXRPTOJPMW-SNAWJCMRSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 263.12 ALogp: 3.7
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 38.7 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.876

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.671 MDCK Permeability: 0.00001910
Pgp-inhibitor: 0.073 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.081 Plasma Protein Binding (PPB): 99.80%
Volume Distribution (VD): 3.52 Fu: 1.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.933 CYP1A2-substrate: 0.975
CYP2C19-inhibitor: 0.68 CYP2C19-substrate: 0.874
CYP2C9-inhibitor: 0.693 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.15 CYP2D6-substrate: 0.879
CYP3A4-inhibitor: 0.492 CYP3A4-substrate: 0.537

ADMET: Excretion

Clearance (CL): 10.121 Half-life (T1/2): 0.468

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.422
Drug-inuced Liver Injury (DILI): 0.283 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.714 Maximum Recommended Daily Dose: 0.191
Skin Sensitization: 0.915 Carcinogencity: 0.427
Eye Corrosion: 0.013 Eye Irritation: 0.932
Respiratory Toxicity: 0.87
*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.