Natural Product: ENC001020

NPs Basic Information

Download MOL File
Name
Hydrouracil, 1-methyl-
Molecular Formula C5H8N2O2
IUPAC Name*
1-methyl-1,3-diazinane-2,4-dione
SMILES
CN1CCC(=O)NC1=O
InChI
InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)
InChIKey
LPQUIFIUJKZJRT-UHFFFAOYSA-N
Synonyms
Hydrouracil, 1-methyl-; 696-11-7; 1-methyl-1,3-diazinane-2,4-dione; 1-methyldihydropyrimidine-2,4(1h,3h)-dione; methyldihydrouracil; NSC42057; 1-methyl-5,6-dihydrouracil; 2,4(1H,3H)-Pyrimidinedione, dihydro-1-methyl-; SCHEMBL3182138; DTXSID40285495; ZINC160407; MFCD00127872; NSC-42057; 1-methylhexahydropyrimidine-2,4-dione; AKOS004910242; SB56872; BS-38449; 2,3H)-Pyrimidinedione, dihydro-1-methyl-; CS-0230251; EN300-102933; 1-Methyldihydro-2,4(1H,3H)-pyrimidinedione #; Z852405042
CAS 696-11-7
PubChem CID 237963
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyrimidines and pyrimidin
          • Direct Parent: Pyrimidones

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: 128.13 ALogp: -1.0
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.712 MDCK Permeability: 0.00001650
Pgp-inhibitor: 0.001 Pgp-substrate: 0.072
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.043

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 8.83%
Volume Distribution (VD): 0.707 Fu: 76.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.579
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.27
CYP2C9-inhibitor: 0.029 CYP2C9-substrate: 0.615
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.477
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.184

ADMET: Excretion

Clearance (CL): 6.828 Half-life (T1/2): 0.872

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.05
Drug-inuced Liver Injury (DILI): 0.215 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.058 Maximum Recommended Daily Dose: 0.058
Skin Sensitization: 0.381 Carcinogencity: 0.014
Eye Corrosion: 0.003 Eye Irritation: 0.318
Respiratory Toxicity: 0.014
*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
ENC000393 0.433 D0K8IX 0.303
ENC002258 0.267 D0Q4XQ 0.282
ENC001820 0.267 D00ETS 0.273
ENC004743 0.267 D0WB9V 0.263
ENC003583 0.265 D0Z9NZ 0.255
ENC000751 0.263 D02OZY 0.250
ENC005486 0.263 D0M6DO 0.246
ENC000882 0.250 D0U4VT 0.225
ENC000991 0.250 D0R0BX 0.224
ENC005207 0.240 D0Q5NX 0.222
*Note: the compound similarity was calculated by RDKIT.