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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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:

*Note: the compound similarity was calculated by RDKIT.