Natural Product: ENC004348

NPs Basic Information

Download MOL File
Name
Protuboxepin J
Molecular Formula C23H25N3O3
IUPAC Name*
(1R,4R)-4-benzyl-1-[(2S)-butan-2-yl]-1-methoxy-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILES
CC[C@H](C)[C@]1(C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CC=CC=C4)OC
InChI
InChI=1S/C23H25N3O3/c1-4-15(2)23(29-3)22-24-18-13-9-8-12-17(18)21(28)26(22)19(20(27)25-23)14-16-10-6-5-7-11-16/h5-13,15,19H,4,14H2,1-3H3,(H,25,27)/t15-,19+,23+/m0/s1
InChIKey
LCJOHDBMLZNVPG-FCORRRHLSA-N
Synonyms
Protuboxepin J
CAS NA
PubChem CID 156582073
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazanaphthalenes
        • Subclass: Benzodiazines
          • Direct Parent: Quinazolines

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: 391.5 ALogp: 3.5
HBD: 1 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 71.0 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.715

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.699 MDCK Permeability: 0.00002430
Pgp-inhibitor: 0.982 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.892
30% Bioavailability (F30%): 0.601

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.899 Plasma Protein Binding (PPB): 91.31%
Volume Distribution (VD): 1.341 Fu: 5.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.247 CYP1A2-substrate: 0.549
CYP2C19-inhibitor: 0.895 CYP2C19-substrate: 0.443
CYP2C9-inhibitor: 0.922 CYP2C9-substrate: 0.252
CYP2D6-inhibitor: 0.139 CYP2D6-substrate: 0.272
CYP3A4-inhibitor: 0.835 CYP3A4-substrate: 0.898

ADMET: Excretion

Clearance (CL): 8.898 Half-life (T1/2): 0.385

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.572
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.586 Maximum Recommended Daily Dose: 0.792
Skin Sensitization: 0.067 Carcinogencity: 0.535
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.164
*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.