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Succinic acid

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 acid
IUPAC Name: butanedioic acid
Molecular Formula: C4H6O4
SMILES: C(CC(=O)O)C(=O)O
Inchi: 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Inchi Key: KDYFGRWQOYBRFD-UHFFFAOYSA-N
Cas No: 110-15-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 1110
Zinc: ZINC895030 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.09
Mass (g/mol) 118.027
Molar Refractivity 24.89
Net Charge -2
HBD 2
HBA 4
Rt Bonds 3
Rings
TPSA 74.60
Hetero Atoms 4
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 185.00 to 190.00
Boiling Point (°C@760.00mm Hg) 235.00 to 236.00
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -0.064
iLOGP 0.32
XLOGP3 -0.59
WLOGP -0.06
MLOGP -0.54
ESOL Log S 0.00
ESOL Solubility (mg/ml) 117
ESOL Solubility (mol/l) 0.994
ESOL Class: esol_class Very soluble
Ali Log S -0.51
Ali Solubility (mg/ml) 36.9
Ali Solubility (mol/l) 0.31
Ali Class Very soluble
Silicos-IT LogSw 0.61
Silicos-IT Solubility (mg/ml) 486
Silicos-IT Solubility (mol/l) 4.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.44
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.049
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.194
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