Natural Product: ENC005703

NPs Basic Information

Download MOL File
Name
7-chloro-3,4-dihydro-6,8-dihydroxy-3-methylisocoumarin
Molecular Formula C10H9ClO4
IUPAC Name*
7-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
CC1Cc2cc(O)c(Cl)c(O)c2C(=O)O1
InChI
InChI=1S/C10H9ClO4/c1-4-2-5-3-6(12)8(11)9(13)7(5)10(14)15-4/h3-4,12-13H,2H2,1H3/t4-/m1/s1
InChIKey
DGSBLHFAZVSZGE-SCSAIBSYSA-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: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 228.63 ALogp: 1.9
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.67

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.831 MDCK Permeability: 0.00002440
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.282 Plasma Protein Binding (PPB): 97.46%
Volume Distribution (VD): 0.484 Fu: 2.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.902 CYP1A2-substrate: 0.444
CYP2C19-inhibitor: 0.061 CYP2C19-substrate: 0.101
CYP2C9-inhibitor: 0.319 CYP2C9-substrate: 0.754
CYP2D6-inhibitor: 0.636 CYP2D6-substrate: 0.284
CYP3A4-inhibitor: 0.156 CYP3A4-substrate: 0.146

ADMET: Excretion

Clearance (CL): 13.189 Half-life (T1/2): 0.74

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.146
Drug-inuced Liver Injury (DILI): 0.902 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.089 Maximum Recommended Daily Dose: 0.518
Skin Sensitization: 0.445 Carcinogencity: 0.48
Eye Corrosion: 0.013 Eye Irritation: 0.906
Respiratory Toxicity: 0.734
*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.