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Glucovanillin

Odors

Receptor Interaction

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

General Information

Common Name: Glucovanillin
IUPAC Name: 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Molecular Formula: C14H18O8
SMILES: COC1=C(C=CC(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O
Inchi: 1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Inchi Key: LPRNQMUKVDHCFX-RKQHYHRCSA-N
Cas No: 494-08-6

Functional Group

Alcohols
Aldehydes
Ethers

Drug Likeness

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

Cross References

PubChem: 6452133
Zinc: ZINC4081510
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 314.29
Mass (g/mol) 314.1
Molar Refractivity 72.47
Net Charge
HBD 4
HBA 8
Rt Bonds 5
Rings 2
TPSA 125.68
Hetero Atoms 8
Heavy Atoms 22
Aromatic Heavy Atoms 6
Melting Point (°C) 188.00 to 190.00
Boiling Point (°C@760.00mm Hg) 571.00 to 573.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -1.314
iLOGP 1.17
XLOGP3 -1.58
WLOGP -1.31
MLOGP -1.83
ESOL Log S -0.67
ESOL Solubility (mg/ml) 68
ESOL Solubility (mol/l) 0.216
ESOL Class: esol_class Very soluble
Ali Log S -0.55
Ali Solubility (mg/ml) 88.4
Ali Solubility (mol/l) 0.28
Ali Class Very soluble
Silicos-IT LogSw -0.28
Silicos-IT Solubility (mg/ml) 166
Silicos-IT Solubility (mol/l) 0.53
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.34
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.681
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.055
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