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Syringaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Syringaldehyde
IUPAC Name: 4-hydroxy-3,5-dimethoxybenzaldehyde
Molecular Formula: C9H10O4
SMILES: COC1=CC(=CC(=C1O)OC)C=O
Inchi: 1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
Inchi Key: KCDXJAYRVLXPFO-UHFFFAOYSA-N
Cas No: 134-96-3

Functional Group

Aldehydes
Esters
Ethers
Phenol

Drug Likeness

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

Cross References

PubChem: 8655
Zinc: ZINC152926
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.17
Mass (g/mol) 182.058
Molar Refractivity 46.84
Net Charge -1
HBD 1
HBA 4
Rt Bonds 3
Rings 1
TPSA 55.76
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 113
Boiling Point (°C@760.00mm Hg) 192.00 to 193.00 @ 14.00 mm Hg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.222
iLOGP 1.66
XLOGP3 -0.01
WLOGP 1.22
MLOGP 0.24
ESOL Log S -1.11
ESOL Solubility (mg/ml) 14.2
ESOL Solubility (mol/l) 0.078
ESOL Class: esol_class Very soluble
Ali Log S -0.71
Ali Solubility (mg/ml) 35.4
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -2.03
Silicos-IT Solubility (mg/ml) 1.72
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.806
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.122
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