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Pimelic 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: Pimelic acid
IUPAC Name: heptanedioic acid
Molecular Formula: C7H12O4
SMILES: C(CCC(=O)O)CCC(=O)O
Inchi: 1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
Inchi Key: WLJVNTCWHIRURA-UHFFFAOYSA-N
Cas No: 111-16-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 385
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.17
Mass (g/mol) 160.074
Molar Refractivity 39.31
Net Charge
HBD 2
HBA 4
Rt Bonds 6
Rings
TPSA 74.60
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 106
Boiling Point (°C@760.00mm Hg) 342.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP
iLOGP 0.94
XLOGP3 0.61
WLOGP 1.11
MLOGP 0.60
ESOL Log S -0.82
ESOL Solubility (mg/ml) 24.2
ESOL Solubility (mol/l) 0.151
ESOL Class: esol_class Very soluble
Ali Log S -1.75
Ali Solubility (mg/ml) 2.84
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.64
Silicos-IT Solubility (mg/ml) 36.7
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.84
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.379
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.383
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