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Succinic anhydride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Succinic anhydride
IUPAC Name: oxolane-2,5-dione
Molecular Formula: C4H4O3
SMILES: C1CC(=O)OC1=O
Inchi: 1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
Inchi Key: RINCXYDBBGOEEQ-UHFFFAOYSA-N
Cas No: 108-30-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7922
Zinc: ZINC8681668
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.07
Mass (g/mol) 100.016
Molar Refractivity 20.71
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings 1
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 119
Boiling Point (°C@760.00mm Hg) 261
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -0.15
iLOGP 0.62
XLOGP3 -0.46
WLOGP -0.15
MLOGP -0.08
ESOL Log S -0.17
ESOL Solubility (mg/ml) 67.6
ESOL Solubility (mol/l) 0.675
ESOL Class: esol_class Very soluble
Ali Log S 0.02
Ali Solubility (mg/ml) 104
Ali Solubility (mol/l) 1.04
Ali Class Highly soluble
Silicos-IT LogSw -0.43
Silicos-IT Solubility (mg/ml) 37.4
Silicos-IT Solubility (mol/l) 0.37
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.24
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.139
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.351
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