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Cytarabine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cytarabine
IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Molecular Formula: C9H13N3O5
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
Inchi: 1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
Inchi Key: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Cas No: 147-94-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 6253
Zinc: ZINC3795098
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 243.22
Mass (g/mol) 243.086
Molar Refractivity 55.85
Net Charge
HBD 4
HBA 6
Rt Bonds 2
Rings 2
TPSA 130.83
Hetero Atoms 8
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 212.5
Boiling Point (°C@760.00mm Hg) 545.68
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP -2.563
iLOGP 0.99
XLOGP3 -2.13
WLOGP -2.88
MLOGP -2.29
ESOL Log S -0.14
ESOL Solubility (mg/ml) 178
ESOL Solubility (mol/l) 0.732
ESOL Class: esol_class Very soluble
Ali Log S -0.09
Ali Solubility (mg/ml) 198
Ali Solubility (mol/l) 0.82
Ali Class Very soluble
Silicos-IT LogSw 1.01
Silicos-IT Solubility (mg/ml) 2490
Silicos-IT Solubility (mol/l) 10.2
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.30
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.351
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.326
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
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