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Monomenthyl succinate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Monomenthyl succinate
IUPAC Name: 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
Molecular Formula: C14H24O4
SMILES: CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C
Inchi: 1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)
Inchi Key: BLILOGGUTRWFNI-UHFFFAOYSA-N
Cas No: 188709-97-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 10199004
Zinc: ZINC60037124
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 256.34
Mass (g/mol) 256.167
Molar Refractivity 70.35
Net Charge -1
HBD 1
HBA 4
Rt Bonds 6
Rings 1
TPSA 63.60
Hetero Atoms 4
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C) 61.5-62.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.855
iLOGP 2.32
XLOGP3 3.43
WLOGP 2.86
MLOGP 2.27
ESOL Log S -3.19
ESOL Solubility (mg/ml) 0.164
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.45
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.94
Silicos-IT Solubility (mg/ml) 2.92
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.43
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.585
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.688
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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