Natural Product: ENC004789

NPs Basic Information

Download MOL File
Name
(3S)-3,8-dihydroxy-6,7-dimethyl-α-tetralone
Molecular Formula C12H14O3
IUPAC Name*
3,8-dihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILES
Cc1cc2c(c(O)c1C)C(=O)CC(O)C2
InChI
InChI=1S/C12H14O3/c1-6-3-8-4-9(13)5-10(14)11(8)12(15)7(6)2/h3,9,13,15H,4-5H2,1-2H3/t9-/m0/s1
InChIKey
ZILQDHDHXVYIDB-VIFPVBQESA-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: 206.24 ALogp: 1.5
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.682

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.674 MDCK Permeability: 0.00001170
Pgp-inhibitor: 0.002 Pgp-substrate: 0.685
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.253
30% Bioavailability (F30%): 0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.897 Plasma Protein Binding (PPB): 82.96%
Volume Distribution (VD): 0.838 Fu: 17.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.724 CYP1A2-substrate: 0.802
CYP2C19-inhibitor: 0.093 CYP2C19-substrate: 0.733
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.586
CYP2D6-inhibitor: 0.035 CYP2D6-substrate: 0.32
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.321

ADMET: Excretion

Clearance (CL): 14.693 Half-life (T1/2): 0.534

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.126
Drug-inuced Liver Injury (DILI): 0.399 AMES Toxicity: 0.112
Rat Oral Acute Toxicity: 0.429 Maximum Recommended Daily Dose: 0.544
Skin Sensitization: 0.549 Carcinogencity: 0.557
Eye Corrosion: 0.007 Eye Irritation: 0.949
Respiratory Toxicity: 0.643
*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.