NPs Basic Information

Name
(±)-Acrozine A
Molecular Formula C16H19N3O4S
IUPAC Name*
6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methoxy-3-methylsulfanylpiperazine-2,5-dione
SMILES
CON1C(=O)C(Cc2c[nH]c3ccccc23)(SC)NC(=O)C1CO
InChI
InChI=1S/C16H19N3O4S/c1-23-19-13(9-20)14(21)18-16(24-2,15(19)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17,20H,7,9H2,1-2H3,(H,18,21)/t13-,16+/m1/s1
InChIKey
URSNEXGMZBGKLE-CJNGLKHVSA-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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 349.41 ALogp: 0.7
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 94.7 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.75

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.632 MDCK Permeability: 0.00000561
Pgp-inhibitor: 0.001 Pgp-substrate: 0.154
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.712 Plasma Protein Binding (PPB): 47.80%
Volume Distribution (VD): 0.604 Fu: 65.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.039 CYP1A2-substrate: 0.911
CYP2C19-inhibitor: 0.589 CYP2C19-substrate: 0.759
CYP2C9-inhibitor: 0.226 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.108
CYP3A4-inhibitor: 0.155 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 5.372 Half-life (T1/2): 0.705

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.243
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.08
Rat Oral Acute Toxicity: 0.373 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.101 Carcinogencity: 0.087
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.01
*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.