Natural Product: ENC000780

NPs Basic Information

Download MOL File
Name
3,5-Dimethylheptan-4-one
Molecular Formula C9H18O
IUPAC Name*
3,5-dimethylheptan-4-one
SMILES
CCC(C)C(=O)C(C)CC
InChI
InChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKey
VZXXYILNWWRSGE-UHFFFAOYSA-N
Synonyms
3,5-Dimethylheptan-4-one; 19549-84-9; 3,5-Dimethyl-4-heptanone; 4-Heptanone, 3,5-dimethyl-; di-sec-butyl ketone; EINECS 243-150-4; SCHEMBL270073; DTXSID00871297; AKOS016009812; DB-044911; FT-0637875; A905390
CAS 19549-84-9
PubChem CID 89181
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 142.24 ALogp: 2.7
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.587

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.295 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.112

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.988 Plasma Protein Binding (PPB): 82.78%
Volume Distribution (VD): 1.69 Fu: 20.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.508 CYP1A2-substrate: 0.877
CYP2C19-inhibitor: 0.098 CYP2C19-substrate: 0.896
CYP2C9-inhibitor: 0.097 CYP2C9-substrate: 0.28
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.323
CYP3A4-inhibitor: 0.059 CYP3A4-substrate: 0.421

ADMET: Excretion

Clearance (CL): 12.483 Half-life (T1/2): 0.826

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.404
Drug-inuced Liver Injury (DILI): 0.748 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.241 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.263 Carcinogencity: 0.145
Eye Corrosion: 0.97 Eye Irritation: 0.982
Respiratory Toxicity: 0.653
*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.