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Floxuridine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Floxuridine
IUPAC Name: 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Molecular Formula: C9H11FN2O5
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O
Inchi: 1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Inchi Key: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Cas No: 50-91-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 5790
Zinc: ZINC3813010
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.19
Mass (g/mol) 246.065
Molar Refractivity 53.07
Net Charge
HBD 3
HBA 6
Rt Bonds 2
Rings 2
TPSA 104.55
Hetero Atoms 8
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 150-151
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP -1.684
iLOGP 0.85
XLOGP3 -1.16
WLOGP -1.59
MLOGP -0.62
ESOL Log S -0.76
ESOL Solubility (mg/ml) 42.3
ESOL Solubility (mol/l) 0.172
ESOL Class: esol_class Very soluble
Ali Log S -0.54
Ali Solubility (mg/ml) 70.5
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw -0.34
Silicos-IT Solubility (mg/ml) 113
Silicos-IT Solubility (mol/l) 0.46
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.63
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.271
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.456
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0