NPs Basic Information

Name
4'-(3-(6-Methyl-3-pyridyl)-1-(p-tolyl)-2-pyrazolin-5-yl)acetanilide
Molecular Formula C24H24N4O
IUPAC Name*
N-[4-[2-(4-methylphenyl)-5-(6-methylpyridin-3-yl)-3,4-dihydropyrazol-3-yl]phenyl]acetamide
SMILES
CC1=CC=C(C=C1)N2C(CC(=N2)C3=CN=C(C=C3)C)C4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C24H24N4O/c1-16-4-12-22(13-5-16)28-24(19-8-10-21(11-9-19)26-18(3)29)14-23(27-28)20-7-6-17(2)25-15-20/h4-13,15,24H,14H2,1-3H3,(H,26,29)
InChIKey
XIOOGPQXVOUGAR-UHFFFAOYSA-N
Synonyms
4'-(3-(6-Methyl-3-pyridyl)-1-(p-tolyl)-2-pyrazolin-5-yl)acetanilide; 4'-[3-(6-Methyl-3-pyridyl)-1-(p-tolyl)-2-pyrazolin-5-yl]acetanilide; N-(4-[1-(4-Methylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrazol-5-yl]phenyl)acetamide #
CAS NA
PubChem CID 633437
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Anilides
          • Direct Parent: Acetanilides

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: 384.5 ALogp: 3.9
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 57.6 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.742 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.997 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.88 Plasma Protein Binding (PPB): 95.95%
Volume Distribution (VD): 1.105 Fu: 4.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.203 CYP1A2-substrate: 0.926
CYP2C19-inhibitor: 0.493 CYP2C19-substrate: 0.513
CYP2C9-inhibitor: 0.683 CYP2C9-substrate: 0.738
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.785
CYP3A4-inhibitor: 0.335 CYP3A4-substrate: 0.932

ADMET: Excretion

Clearance (CL): 0.993 Half-life (T1/2): 0.314

ADMET: Toxicity

hERG Blockers: 0.738 Human Hepatotoxicity (H-HT): 0.952
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.851
Rat Oral Acute Toxicity: 0.159 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.159 Carcinogencity: 0.601
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.94
*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.