SCS-C007367
5-fluorouracil
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: pteridine alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Phakellia fusca
(NA)
Original source name: Phakellia fusca Schmidt
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Phakellia
Species
Phakellia fusca
South China Sea
DOI:
10.1021/np020034f
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
130.1 Da
Threshold ≤ 500
ALogP
-0.80
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C4H3FN2O2
Molecular Weight:
130.0780 Da
SMILES:
O=c1[nH]cc(F)c(=O)[nH]1
InChIKey:
GHASVSINZRGABV-UHFFFAOYSA-N
InChI:
InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Calculated Properties
ALogP:
-0.798 lipophilicity
TPSA:
65.72 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007367
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
pteridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | — | — | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/np020034f Journal of Natural Products |