Natural Product: ENC005970

NPs Basic Information

Download MOL File
Name
Nigrosporaamides B
Molecular Formula C13H20N2O4
IUPAC Name*
[3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetate
SMILES
CC(=O)OC1CC2C(=O)NC(CC(C)C)C(=O)N2C1
InChI
InChI=1S/C13H20N2O4/c1-7(2)4-10-13(18)15-6-9(19-8(3)16)5-11(15)12(17)14-10/h7,9-11H,4-6H2,1-3H3,(H,14,17)/t9-,10+,11+/m1/s1
InChIKey
WLYUQZZITXMTRS-VWYCJHECSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 268.31 ALogp: 0.1
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 75.7 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.755

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.828 MDCK Permeability: 0.00015131
Pgp-inhibitor: 0.01 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.29

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.5 Plasma Protein Binding (PPB): 7.51%
Volume Distribution (VD): 0.627 Fu: 80.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.062
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.274
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.802
CYP2D6-inhibitor: 0.046 CYP2D6-substrate: 0.228
CYP3A4-inhibitor: 0.1 CYP3A4-substrate: 0.245

ADMET: Excretion

Clearance (CL): 4.045 Half-life (T1/2): 0.779

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.903
Drug-inuced Liver Injury (DILI): 0.732 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.288
Skin Sensitization: 0.185 Carcinogencity: 0.148
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.028
*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.