Natural Product: ENC005241

NPs Basic Information

Download MOL File
Name
(4S)-3,4-dihydro-4,8-dihydroxy-l(2H)-naphthalenoe
Molecular Formula C10H10O3
IUPAC Name*
4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
O=C1CCC(O)c2cccc(O)c21
InChI
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1
InChIKey
ZXYYTDCENDYKBR-ZETCQYMHSA-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: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 178.19 ALogp: 1.4
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.576 MDCK Permeability: 0.00001390
Pgp-inhibitor: 0.003 Pgp-substrate: 0.142
Human Intestinal Absorption (HIA): 0.147 20% Bioavailability (F20%): 0.945
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.436 Plasma Protein Binding (PPB): 32.46%
Volume Distribution (VD): 0.823 Fu: 64.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.211 CYP1A2-substrate: 0.502
CYP2C19-inhibitor: 0.094 CYP2C19-substrate: 0.286
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.818
CYP2D6-inhibitor: 0.053 CYP2D6-substrate: 0.617
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.264

ADMET: Excretion

Clearance (CL): 8.312 Half-life (T1/2): 0.744

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.132
Drug-inuced Liver Injury (DILI): 0.145 AMES Toxicity: 0.477
Rat Oral Acute Toxicity: 0.366 Maximum Recommended Daily Dose: 0.29
Skin Sensitization: 0.435 Carcinogencity: 0.392
Eye Corrosion: 0.008 Eye Irritation: 0.797
Respiratory Toxicity: 0.263
*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.