Natural Product: ENC001031

NPs Basic Information

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Name
3-Methyl-1-indanone
Molecular Formula C10H10O
IUPAC Name*
3-methyl-2,3-dihydroinden-1-one
SMILES
CC1CC(=O)C2=CC=CC=C12
InChI
InChI=1S/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3
InChIKey
XVTQSYKCADSUHN-UHFFFAOYSA-N
Synonyms
6072-57-7; 3-Methyl-1-indanone; 3-Methyl-2,3-dihydro-1H-inden-1-one; 3-Methylindan-1-One; 3-Methylindanone; 3-methyl-2,3-dihydroinden-1-one; 3-Methyl-indan-1-one; 1H-Inden-1-one, 2,3-dihydro-3-methyl-; 1-Indanone, 3-methyl-; 2,3-Dihydro-3-methyl-1H-inden-1-one; XJW7YA5CLT; NSC-89554; NSC89554; UNII-XJW7YA5CLT; SCHEMBL181579; 3-Methyl-1-indanone, 99%; SCHEMBL20368206; 3-methyl-2,3-dihydro-inden-1-one; AM1094; MFCD00156725; NSC 89554; 3-METHYLINDANONE, (+/-)-; AKOS000249461; AKOS016038081; 1H-Inden-1-one,3-dihydro-3-methyl-; AS-5626; AC-23412; DB-001259; FT-0659583; EN300-66017; H10914; 072M577; F8884-2040; Z335243948
CAS 6072-57-7
PubChem CID 259560
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Indanes
        • Subclass: Indanones
          • Direct Parent: Indanones

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: 146.19 ALogp: 2.0
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.481 MDCK Permeability: 0.00002520
Pgp-inhibitor: 0.01 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.933 Plasma Protein Binding (PPB): 75.62%
Volume Distribution (VD): 0.649 Fu: 23.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.904 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.791 CYP2C19-substrate: 0.498
CYP2C9-inhibitor: 0.305 CYP2C9-substrate: 0.483
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.683
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.274

ADMET: Excretion

Clearance (CL): 8.149 Half-life (T1/2): 0.328

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.098
Drug-inuced Liver Injury (DILI): 0.594 AMES Toxicity: 0.809
Rat Oral Acute Toxicity: 0.272 Maximum Recommended Daily Dose: 0.564
Skin Sensitization: 0.185 Carcinogencity: 0.847
Eye Corrosion: 0.099 Eye Irritation: 0.977
Respiratory Toxicity: 0.71
*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.