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Pantolactone

Odors

Receptor Interaction

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

General Information

Common Name: Pantolactone
IUPAC Name: (3R)-3-hydroxy-4,4-dimethyloxolan-2-one
Molecular Formula: C10H18O
SMILES: CC1(COC(=O)C1O)C
Inchi: 1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
Inchi Key: SERHXTVXHNVDKA-BYPYZUCNSA-N
Cas No: 599-04-2

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 439368
Zinc: ZINC155364
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 130.063
Molar Refractivity 46.60
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 92.00 
Boiling Point (°C@760.00mm Hg) 224.61 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.07
iLOGP 2.29
XLOGP3 2.72
WLOGP 2.19
MLOGP 2.45
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.477
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.80
Ali Solubility (mg/ml) 0.25
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 1.92
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) -5.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.832
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.566
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