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Aspirin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aspirin
IUPAC Name: 2-acetyloxybenzoic acid
Molecular Formula: C9H8O4
SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
Inchi: 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
Inchi Key: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Cas No: 50-78-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 2244
Zinc: ZINC53 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 180.042
Molar Refractivity 44.90
Net Charge -1
HBD 1
HBA 4
Rt Bonds 3
Rings 1
TPSA 63.60
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 135.00 
Boiling Point (°C@760.00mm Hg) 321.39 
Vapor Pressure (mmHg@25.00 °C) 0.000025
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 1.31
iLOGP 1.30
XLOGP3 1.19
WLOGP 1.31
MLOGP 1.51
ESOL Log S -1.85
ESOL Solubility (mg/ml) 2.54
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.12
Ali Solubility (mg/ml) 1.36
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.85
Silicos-IT Solubility (mg/ml) 2.57
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) -6.55
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.96
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.143
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