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5-Fluorouracil

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 5-Fluorouracil
IUPAC Name: 5-fluoro-1H-pyrimidine-2,4-dione
Molecular Formula: C4H3FN2O2
SMILES: C1=C(C(=O)NC(=O)N1)F
Inchi: 1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Inchi Key: GHASVSINZRGABV-UHFFFAOYSA-N
Cas No: 51-21-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 3385
Zinc: ZINC38212689
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.08
Mass (g/mol) 130.018
Molar Refractivity 27.64
Net Charge -1
HBD 2
HBA 3
Rt Bonds 0
Rings 1
TPSA 65.72
Hetero Atoms 5
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 283
Boiling Point (°C@760.00mm Hg) 190-200
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -0.798
iLOGP 0.44
XLOGP3 -0.89
WLOGP -0.38
MLOGP -0.32
ESOL Log S -0.58
ESOL Solubility (mg/ml) 34.3
ESOL Solubility (mol/l) 0.264
ESOL Class: esol_class Very soluble
Ali Log S -0.01
Ali Solubility (mg/ml) 128
Ali Solubility (mol/l) 0.98
Ali Class Very soluble
Silicos-IT LogSw -1.71
Silicos-IT Solubility (mg/ml) 2.54
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.73
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.104
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.265
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0