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Adipic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Adipic acid
IUPAC Name: hexanedioic acid
Molecular Formula: C6H10O4
SMILES: C(CCC(=O)O)CC(=O)O
Inchi: 1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Inchi Key: WNLRTRBMVRJNCN-UHFFFAOYSA-N
Cas No: 124-04-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 196
Zinc: ZINC1530348
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.14
Mass (g/mol) 146.058
Molar Refractivity 34.50
Net Charge -2
HBD 2
HBA 4
Rt Bonds 5
Rings
TPSA 74.60
Hetero Atoms 4
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 152.00 to 154.00
Boiling Point (°C@760.00mm Hg) 265.00 @ 100.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 5
Fraction Csp3 0.67
LogP 0.716
iLOGP 0.77
XLOGP3 0.08
WLOGP 0.72
MLOGP 0.25
ESOL Log S -0.47
ESOL Solubility (mg/ml) 49.9
ESOL Solubility (mol/l) 0.342
ESOL Class: esol_class Very soluble
Ali Log S -1.20
Ali Solubility (mg/ml) 9.2
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.23
Silicos-IT Solubility (mg/ml) 87.1
Silicos-IT Solubility (mol/l) 0.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.13
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.238
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.485
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