NPs Basic Information

Name
Variecolorin O
Molecular Formula C19H21N3O3
IUPAC Name*
(6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES
CC1(C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1)O
InChI
InChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23)/b14-10-
InChIKey
KXDOFLWMYBNRGX-UVTDQMKNSA-N
Synonyms
Variecolorin O
CAS NA
PubChem CID 49831794
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 339.4 ALogp: 2.6
HBD: 4 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 94.2 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.802 MDCK Permeability: 0.00002430
Pgp-inhibitor: 0.791 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.957 Plasma Protein Binding (PPB): 91.80%
Volume Distribution (VD): 0.754 Fu: 3.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.191 CYP1A2-substrate: 0.712
CYP2C19-inhibitor: 0.449 CYP2C19-substrate: 0.787
CYP2C9-inhibitor: 0.183 CYP2C9-substrate: 0.879
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.243
CYP3A4-inhibitor: 0.701 CYP3A4-substrate: 0.915

ADMET: Excretion

Clearance (CL): 1.893 Half-life (T1/2): 0.701

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.18
Drug-inuced Liver Injury (DILI): 0.953 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.889 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.155 Carcinogencity: 0.042
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.974
*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.