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Glutaric 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: Glutaric acid
IUPAC Name: pentanedioic acid
Molecular Formula: C5H8O4
SMILES: C(CC(=O)O)CC(=O)O
Inchi: 1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Inchi Key: JFCQEDHGNNZCLN-UHFFFAOYSA-N
Cas No: 110-94-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 743
Zinc: ZINC388706
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.11
Mass (g/mol) 132.042
Molar Refractivity 29.69
Net Charge -2
HBD 2
HBA 4
Rt Bonds 4
Rings
TPSA 74.60
Hetero Atoms 4
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 98.00 
Boiling Point (°C@760.00mm Hg) 303.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.326
iLOGP 0.45
XLOGP3 -0.29
WLOGP 0.33
MLOGP -0.13
ESOL Log S -0.21
ESOL Solubility (mg/ml) 81
ESOL Solubility (mol/l) 0.613
ESOL Class: esol_class Very soluble
Ali Log S -0.82
Ali Solubility (mg/ml) 20.1
Ali Solubility (mol/l) 0.15
Ali Class Very soluble
Silicos-IT LogSw 0.19
Silicos-IT Solubility (mg/ml) 206
Silicos-IT Solubility (mol/l) 1.56
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.31
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.147
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.798
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