Natural Product: ENC000065

NPs Basic Information

Download MOL File
Name
Uracil
Molecular Formula C4H4N2O2
IUPAC Name*
1H-pyrimidine-2,4-dione
SMILES
C1=CNC(=O)NC1=O
InChI
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey
ISAKRJDGNUQOIC-UHFFFAOYSA-N
Synonyms
uracil; 66-22-8; 2,4-Dihydroxypyrimidine; 2,4(1H,3H)-Pyrimidinedione; 2,4-Pyrimidinediol; pyrimidine-2,4(1H,3H)-dione; 2,4-Dioxopyrimidine; Pyrod; pyrimidine-2,4-diol; Hybar X; 2,4-Pyrimidinedione; Pirod; 1H-Pyrimidine-2,4-dione; 51953-14-1; Uracil [USAN]; RU 12709; Ura; MFCD00006016; CCRIS 3077; Uracyl; Urazil; 2-Hydroxy-4(3H)-pyrimidinone; SQ 6201; SQ 7726; SQ 8493; CHEBI:17568; 1,2,3,4-tetrahydropyrimidine-2,4-dione; BMS 205603-01; AI3-25470; NSC 3970; NSC-3970; SQ-6201; SQ-7726; SQ-8493; Lamivudine impurity e; 2-Hydroxy-4(1H)-pyrimidinone; BMS-205603-01; Lamivudine impurity e rs; 144104-68-7; 66255-05-8; 56HH86ZVCT; 4-Hydroxy-2(1H)-pyrimidinone; Fluorouracil specified compound c; NSC3970; NCGC00181030-01; DSSTox_CID_1424; DSSTox_RID_76153; DSSTox_GSID_21424; 4-Hydroxyuracil; CAS-66-22-8; CID 5274267; Uracil (8CI); Uracil [USAN:JAN]; EINECS 200-621-9; UNII-56HH86ZVCT; 2,4-Pyrimidinediol (9CI); 4(3H)-Pyrimidinone, 2-hydroxy- (9CI); 8h-uracil; hydroxypyrimidinone; 2,6-Dioxypyrimidin; Uracil,(S); 2,4-Dioxypyrimidine; 2,4(1H,3H)-Pyrimidinedione (9CI); pyrimidine-2,4-dione; Fluorouracil Impurity C; Uracil, 99%; 1ui0; Uracil (JAN/USAN); 2,3H)-Pyrimidinedione; 2,6-Dihydroxypyrimidine; URACIL [INCI]; URACIL [JAN]; URACIL [USP-RS]; URACIL [WHO-DD]; URACIL [MI]; URACIL [MART.]; bmse000187; bmse000940; CHEMBL566; Epitope ID:120356; NCIMech_000782; SCHEMBL8235; Uracil, >=99.0%; MLS001304993; GTPL4560; 2,4-(1h,3h)-pyrimidinedione; DTXSID4021424; 1H-pyrimidine-2,4-dione;Uracil; Uracil, >=99.0% (T); HMS2234E19; HMS3264C13; HMS3373E18; HMS3652N05; Pharmakon1600-01502345; ZINC895045; BCP26546; HY-I0960; NSC29742; Tox21_112680; Tox21_201023; BDBM50549809; CCG-35866; NSC-29742; NSC759649; s4177; STK301734; STL124066; AKOS000119989; AKOS002303991; Tox21_112680_1; 4(3H)-Pyrimidinone,2-hydroxy-(9ci); AM83913; CCG-213042; CS-W020104; DB03419; NSC-759649; PS-5279; SB55489; SB55884; NCGC00181030-02; NCGC00247663-01; NCGC00258576-01; Uracil, Vetec(TM) reagent grade, 98%; NCI60_003718; Pyrimidine-2,4(1H,3H)-dione (Uracil); SMR000752912; SY008943; Uracil 1000 microg/mL in Methanol:Water; DB-030518; DB-103964; LAMIVUDINE IMPURITY F [EP IMPURITY]; BB 0242167; FLUOROURACIL IMPURITY C [EP IMPURITY]; FT-0609769; FT-0694063; FT-0695907; FT-0695908; FT-0773727; LAMIVUDINE IMPURITY E [USP IMPURITY]; SW220239-1; U0013; EN300-17138; Uracil, suitable for cell culture, BioReagent; C00106; D00027; AB00171810_03; AB00171810_04; AB00918623-05; A835376; AC-907/30002021; Q182990; Z56889474; F1796-0008; FLUOROURACIL SPECIFIED COMPOUND C [USP IMPURITY]; E2FC11E5-1887-46DF-B415-82313CE9B2BD; Uracil, United States Pharmacopeia (USP) Reference Standard; Fluorouracil impurity C, European Pharmacopoeia (EP) Reference Standard; Uracil, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 66-22-8
PubChem CID 1174
ChEMBL ID CHEMBL566
*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: 112.09 ALogp: -1.1
HBD: 2 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.55 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.981 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.739

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.084 Plasma Protein Binding (PPB): 6.98%
Volume Distribution (VD): 0.548 Fu: 88.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.975
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.174
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.052
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.151

ADMET: Excretion

Clearance (CL): 7.113 Half-life (T1/2): 0.917

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.204
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.071
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.517 Carcinogencity: 0.673
Eye Corrosion: 0.008 Eye Irritation: 0.898
Respiratory Toxicity: 0.054
*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
ENC000063 0.394 D05LEO 0.394
ENC001061 0.257 D0Y8PT 0.361
ENC000721 0.244 D0J9UN 0.260
ENC000126 0.236 D0Y7DP 0.236
ENC000997 0.234 D09AMZ 0.220
ENC004719 0.229 D04KYY 0.214
ENC000041 0.225 D0E0SW 0.211
ENC000439 0.222 D0WB9V 0.211
ENC000066 0.222 D00MIN 0.209
ENC002825 0.220 D0K8IX 0.206
*Note: the compound similarity was calculated by RDKIT.