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Adipate

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: Adipate
IUPAC Name: hexanedioate
Molecular Formula: C6H8O4-2
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)/p-2
Inchi Key: WNLRTRBMVRJNCN-UHFFFAOYSA-L
Cas No: 764-65-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 200164
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.13
Mass (g/mol) 144.042
Molar Refractivity 30.61
Net Charge
HBD
HBA 4
Rt Bonds 5
Rings
TPSA 80.26
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP
iLOGP 0.65
XLOGP3 0.08
WLOGP -1.95
MLOGP 0.25
ESOL Log S -0.45
ESOL Solubility (mg/ml) 50.7
ESOL Solubility (mol/l) 0.352
ESOL Class: esol_class Very soluble
Ali Log S -1.32
Ali Solubility (mg/ml) 6.9
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.23
Silicos-IT Solubility (mg/ml) 85.8
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) -7.12
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.477
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.032
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