NPs Basic Information

Name
2,3-Dimethyl-4-nitro-1-pyrrolidin-1-yl-butan-1-one
Molecular Formula C10H18N2O3
IUPAC Name*
2,3-dimethyl-4-nitro-1-pyrrolidin-1-ylbutan-1-one
SMILES
CC(C[N+](=O)[O-])C(C)C(=O)N1CCCC1
InChI
InChI=1S/C10H18N2O3/c1-8(7-12(14)15)9(2)10(13)11-5-3-4-6-11/h8-9H,3-7H2,1-2H3
InChIKey
AQEMMFZLIVVRAI-UHFFFAOYSA-N
Synonyms
2,3-Dimethyl-4-nitro-1-pyrrolidin-1-yl-butan-1-one; 1-(2,3-Dimethyl-4-nitrobutanoyl)pyrrolidine #
CAS NA
PubChem CID 566666
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolidines
        • Subclass: N-acylpyrrolidines
          • Direct Parent: N-acylpyrrolidines

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: 214.26 ALogp: 1.3
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.1 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.536 MDCK Permeability: 0.00013033
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.02
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.987 Plasma Protein Binding (PPB): 61.43%
Volume Distribution (VD): 0.83 Fu: 37.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.061 CYP1A2-substrate: 0.464
CYP2C19-inhibitor: 0.174 CYP2C19-substrate: 0.838
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.099
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.319
CYP3A4-inhibitor: 0.103 CYP3A4-substrate: 0.323

ADMET: Excretion

Clearance (CL): 8.964 Half-life (T1/2): 0.723

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.703
Drug-inuced Liver Injury (DILI): 0.15 AMES Toxicity: 0.288
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.082
Skin Sensitization: 0.867 Carcinogencity: 0.363
Eye Corrosion: 0.03 Eye Irritation: 0.566
Respiratory Toxicity: 0.438
*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.