Natural Product: ENC002509

NPs Basic Information

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Name
3-[(2R)-2-Hydroxy-3,3-dichloropropyl]-6,8-dihydroxy-1H-2-benzopyran-1-one
Molecular Formula C12H10Cl2O5
IUPAC Name*
3-[(2R)-3,3-dichloro-2-hydroxypropyl]-6,8-dihydroxyisochromen-1-one
SMILES
C1=C2C=C(OC(=O)C2=C(C=C1O)O)C[C@H](C(Cl)Cl)O
InChI
InChI=1S/C12H10Cl2O5/c13-11(14)9(17)4-7-2-5-1-6(15)3-8(16)10(5)12(18)19-7/h1-3,9,11,15-17H,4H2/t9-/m1/s1
InChIKey
OOPPUAGCTAYOTR-SECBINFHSA-N
Synonyms
Desmethyldichlorodiaportin; 3-[(2R)-2-Hydroxy-3,3-dichloropropyl]-6,8-dihydroxy-1H-2-benzopyran-1-one
CAS NA
PubChem CID 24882465
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 305.11 ALogp: 2.7
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.758

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.851 MDCK Permeability: 0.00003920
Pgp-inhibitor: 0.001 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.843

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.047 Plasma Protein Binding (PPB): 88.01%
Volume Distribution (VD): 0.633 Fu: 13.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.892 CYP1A2-substrate: 0.708
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.28
CYP2C9-inhibitor: 0.12 CYP2C9-substrate: 0.944
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.24
CYP3A4-inhibitor: 0.046 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 7.537 Half-life (T1/2): 0.851

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.232
Drug-inuced Liver Injury (DILI): 0.183 AMES Toxicity: 0.092
Rat Oral Acute Toxicity: 0.08 Maximum Recommended Daily Dose: 0.668
Skin Sensitization: 0.668 Carcinogencity: 0.324
Eye Corrosion: 0.024 Eye Irritation: 0.639
Respiratory Toxicity: 0.813
*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.