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Vanillylmandelic acid

Odors

Receptor Interaction

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

General Information

Common Name: Vanillylmandelic acid
IUPAC Name: 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Molecular Formula: C9H10O5
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Inchi: 1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
Inchi Key: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Cas No: 55-10-7

Functional Group

Acid
Alcohols

Drug Likeness

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

Cross References

PubChem: 1245
Zinc: ZINC155973
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.17
Mass (g/mol) 198.053
Molar Refractivity 47.66
Net Charge -1
HBD 3
HBA 5
Rt Bonds 3
Rings 1
TPSA 86.99
Hetero Atoms 5
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 132
Boiling Point (°C@760.00mm Hg) 421.33
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 0.519
iLOGP 1.21
XLOGP3 -0.35
WLOGP 0.19
MLOGP -0.04
ESOL Log S -0.97
ESOL Solubility (mg/ml) 21.4
ESOL Solubility (mol/l) 0.108
ESOL Class: esol_class Very soluble
Ali Log S -1.01
Ali Solubility (mg/ml) 19.2
Ali Solubility (mol/l) 0.1
Ali Class Very soluble
Silicos-IT LogSw -0.80
Silicos-IT Solubility (mg/ml) 31.3
Silicos-IT Solubility (mol/l) 0.16
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.76
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.857
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.524
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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