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Flucytosine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Flucytosine
IUPAC Name: 6-amino-5-fluoro-1H-pyrimidin-2-one
Molecular Formula: C4H4FN3O
SMILES: C1=NC(=O)NC(=C1F)N
Inchi: 1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
Inchi Key: XRECTZIEBJDKEO-UHFFFAOYSA-N
Cas No: 2022-85-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 3366
Zinc: ZINC896546
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.09
Mass (g/mol) 129.034
Molar Refractivity 29.22
Net Charge
HBD 2
HBA 3
Rt Bonds 0
Rings 1
TPSA 71.77
Hetero Atoms 5
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 296
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -0.509
iLOGP 0.39
XLOGP3 -0.87
WLOGP -0.08
MLOGP -0.37
ESOL Log S -0.59
ESOL Solubility (mg/ml) 33.5
ESOL Solubility (mol/l) 0.26
ESOL Class: esol_class Very soluble
Ali Log S -0.16
Ali Solubility (mg/ml) 90.2
Ali Solubility (mol/l) 0.7
Ali Class Very soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 4.67
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.71
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.048
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.379
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