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Cytarabine hydrochloride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cytarabine hydrochloride
IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
Molecular Formula: C9H13N3O5
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.Cl
Inchi: 1S/C9H13N3O5.ClH/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);1H/t4-,6-,7+,8-;/m1./s1
Inchi Key: KCURWTAZOZXKSJ-JBMRGDGGSA-N
Cas No: 69-74-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 6252
Zinc: ZINC2583632
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 279.68
Mass (g/mol) 279.062
Molar Refractivity 62.81
Net Charge
HBD 4
HBA 6
Rt Bonds 2
Rings 2
TPSA 130.83
Hetero Atoms 8
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP -2.563
iLOGP 0.00
XLOGP3 -1.33
WLOGP -2.08
MLOGP -1.99
ESOL Log S -0.85
ESOL Solubility (mg/ml) 39.4
ESOL Solubility (mol/l) 0.141
ESOL Class: esol_class Very soluble
Ali Log S -0.92
Ali Solubility (mg/ml) 33.7
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw 1.01
Silicos-IT Solubility (mg/ml) 2860
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) -8.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.157
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.275
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