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3'-Epizidovudine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 3'-Epizidovudine
IUPAC Name: 1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Molecular Formula: C10H13N5O4
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)CO)N=[N+]=[N-]
Inchi: 1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-/m1/s1
Inchi Key: HBOMLICNUCNMMY-BWZBUEFSSA-N
Cas No: 73971-82-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 451515
Zinc: ZINC4467870
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.18
Mass (g/mol) 267.097
Molar Refractivity 50.65
Net Charge
HBD 4
HBA 6
Rt Bonds 4
Rings 2
TPSA 147.14
Hetero Atoms 9
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP -0.196
iLOGP 0.14
XLOGP3 -5.59
WLOGP -2.90
MLOGP -7.69
ESOL Log S 2.53
ESOL Solubility (mg/ml) 77500
ESOL Solubility (mol/l) 340
ESOL Class: esol_class Highly soluble
Ali Log S 3.16
Ali Solubility (mg/ml) 330000
Ali Solubility (mol/l) 1440
Ali Class Highly soluble
Silicos-IT LogSw 1.02
Silicos-IT Solubility (mg/ml) 2410
Silicos-IT Solubility (mol/l) 10.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -11.66
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.33
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.642
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
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