Natural Product: ENC000352

NPs Basic Information

Download MOL File
Name
1,3,5-Triazine-2,4-diamine
Molecular Formula C3H5N5
IUPAC Name*
1,3,5-triazine-2,4-diamine
SMILES
C1=NC(=NC(=N1)N)N
InChI
InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
InChIKey
VZXTWGWHSMCWGA-UHFFFAOYSA-N
Synonyms
1,3,5-Triazine-2,4-diamine; 504-08-5; 2,4-Diamino-1,3,5-triazine; Formoguanamine; Guanamine; 4,6-Diamino-s-triazine; Diamino-s-triazine; 2,6-Diamino-s-triazine; 2,4-DIAMINO-S-TRIAZINE; s-Triazine, 2,4-diamino-; NSC 251; A6GN3JB7H4; NSC-251; EINECS 207-983-7; s-Triazine,4-diamino-; AI3-51263; UNII-A6GN3JB7H4; SCHEMBL65511; YSWG323; 1,5-Triazine-2,4-diamine; Fmoc-(3-aminophenyl)aceticacid; NSC251; DTXSID7074292; CHEBI:38071; [1,3,5]Triazine-2,4-diamine; ALBB-014718; ZINC1445475; MFCD00014598; STK256616; AKOS005174532; SB73700; AS-48301; CS-0110380; D2227; FT-0609961; D-2227; EN300-216072; F30229; A871573; Q27117366; ZZS
CAS 504-08-5
PubChem CID 10435
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Triazines
        • Subclass: Aminotriazines
          • Direct Parent: 1,3,5-triazine-2,4-diamin

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 111.11 ALogp: -0.7
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 90.7 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.008 MDCK Permeability: 0.00070076
Pgp-inhibitor: 0 Pgp-substrate: 0.963
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.028
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.688 Plasma Protein Binding (PPB): 9.68%
Volume Distribution (VD): 1.005 Fu: 74.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.219
CYP2C19-inhibitor: 0.051 CYP2C19-substrate: 0.031
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.003
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.04
CYP3A4-inhibitor: 0.002 CYP3A4-substrate: 0.109

ADMET: Excretion

Clearance (CL): 2.66 Half-life (T1/2): 0.929

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.999
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.702
Rat Oral Acute Toxicity: 0.555 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.931 Carcinogencity: 0.708
Eye Corrosion: 0.004 Eye Irritation: 0.957
Respiratory Toxicity: 0.921
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000011 0.308 D08IBS 0.308
ENC000467 0.209 D03FLC 0.222
ENC000635 0.190 D02ZXM 0.205
ENC000599 0.189 D06QKV 0.203
ENC002667 0.182 D0X5XU 0.200
ENC000577 0.175 D06HCP 0.197
ENC001225 0.167 D0AO5H 0.194
ENC000728 0.163 D0D9HW 0.194
ENC000721 0.159 D09FAZ 0.193
ENC001351 0.156 D0NI0C 0.190
*Note: the compound similarity was calculated by RDKIT.