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Acetosyringone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acetosyringone
IUPAC Name: 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
Molecular Formula: C10H12O4
SMILES: CC(=O)C1=CC(=C(C(=C1)OC)O)OC
Inchi: 1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
Inchi Key: OJOBTAOGJIWAGB-UHFFFAOYSA-N
Cas No: 2478-38-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 17198
Zinc: ZINC156899
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) 119.00 to 122.00
Boiling Point (°C@760.00mm Hg) 370.00 to 371.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.612
iLOGP 1.98
XLOGP3 0.21
WLOGP 1.61
MLOGP 0.55
ESOL Log S -1.31
ESOL Solubility (mg/ml) 9.66
ESOL Solubility (mol/l) 0.049
ESOL Class: esol_class Very soluble
Ali Log S -0.94
Ali Solubility (mg/ml) 22.5
Ali Solubility (mol/l) 0.12
Ali Class Very 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) -7.35
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.808
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.667
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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