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Xanthoxylin

Odors

Receptor Interaction

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

General Information

Common Name: Xanthoxylin
IUPAC Name: 1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
Molecular Formula: C10H12O4
SMILES: CC(=O)C1=C(C=C(C=C1OC)OC)O
Inchi: 1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
Inchi Key: FBUBVLUPUDBFME-UHFFFAOYSA-N
Cas No: 90-24-4

Functional Group

Alcohols
Ethers
Ketones

Drug Likeness

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

Cross References

PubChem: 66654
Zinc: ZINC157077
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.20
Mass (g/mol) 196.074
Molar Refractivity 51.64
Net Charge
HBD 1
HBA 4
Rt Bonds 3
Rings 1
TPSA 55.76
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 82
Boiling Point (°C@760.00mm Hg) 355.06
Vapor Pressure (mmHg@25.00 °C) 0.000015
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.612
iLOGP 1.61
XLOGP3 1.74
WLOGP 1.61
MLOGP 0.55
ESOL Log S -2.27
ESOL Solubility (mg/ml) 1.05
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.53
Ali Solubility (mg/ml) 0.58
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.42
Silicos-IT Solubility (mg/ml) 0.75
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.16
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.682
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