Natural Product: ENC006142

NPs Basic Information

Download MOL File
Name
(4S)-4-hydroxy-3,4-dihydronaphthalen-1(2H)-one
Molecular Formula C10H10O2
IUPAC Name*
4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
O=C1CCC(O)c2ccccc21
InChI
InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-4,9,11H,5-6H2/t9-/m0/s1
InChIKey
BGPJTIXJFAGUIF-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: 162.19 ALogp: 1.7
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.491 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.011 Pgp-substrate: 0.104
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.733
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.887 Plasma Protein Binding (PPB): 33.59%
Volume Distribution (VD): 0.693 Fu: 61.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.272 CYP1A2-substrate: 0.764
CYP2C19-inhibitor: 0.164 CYP2C19-substrate: 0.295
CYP2C9-inhibitor: 0.025 CYP2C9-substrate: 0.451
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.822
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.399

ADMET: Excretion

Clearance (CL): 7.228 Half-life (T1/2): 0.63

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.107
Drug-inuced Liver Injury (DILI): 0.181 AMES Toxicity: 0.422
Rat Oral Acute Toxicity: 0.405 Maximum Recommended Daily Dose: 0.48
Skin Sensitization: 0.123 Carcinogencity: 0.554
Eye Corrosion: 0.01 Eye Irritation: 0.84
Respiratory Toxicity: 0.307
*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.