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DL-Xylose

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: DL-Xylose
IUPAC Name: (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
Molecular Formula: C5H10O5
SMILES: C([C@H]([C@@H]([C@H](C=O)O)O)O)O
Inchi: 1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
Inchi Key: PYMYPHUHKUWMLA-VPENINKCSA-N
Cas No: 58-86-6

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 644160
Zinc: ZINC2508230
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.13
Mass (g/mol) 150.053
Molar Refractivity 31.00
Net Charge
HBD 4
HBA 5
Rt Bonds 4
Rings
TPSA 97.99
Hetero Atoms 5
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 154.00 to 158.00
Boiling Point (°C@760.00mm Hg) 90.00 to 91.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP -2.74
iLOGP -0.58
XLOGP3 -2.32
WLOGP -2.74
MLOGP -2.48
ESOL Log S 0.95
ESOL Solubility (mg/ml) 1350
ESOL Solubility (mol/l) 9.01
ESOL Class: esol_class Highly soluble
Ali Log S 0.80
Ali Solubility (mg/ml) 944
Ali Solubility (mol/l) 6.29
Ali Class Highly soluble
Silicos-IT LogSw 1.94
Silicos-IT Solubility (mg/ml) 13000
Silicos-IT Solubility (mol/l) 86.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.86
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.054
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.204
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
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