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Pentaerythritol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Pentaerythritol
IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol
Molecular Formula: C5H12O4
SMILES: C(C(CO)(CO)CO)O
Inchi: 1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
Inchi Key: WXZMFSXDPGVJKK-UHFFFAOYSA-N
Cas No: 115-77-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 8285
Zinc: ZINC391843
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 136.074
Molar Refractivity 30.54
Net Charge
HBD 4
HBA 4
Rt Bonds 4
Rings
TPSA 80.92
Hetero Atoms 4
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 260
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -2.058
iLOGP 0.82
XLOGP3 -1.69
WLOGP -2.06
MLOGP -1.50
ESOL Log S 0.64
ESOL Solubility (mg/ml) 601
ESOL Solubility (mol/l) 4.41
ESOL Class: esol_class Highly soluble
Ali Log S 0.50
Ali Solubility (mg/ml) 434
Ali Solubility (mol/l) 3.19
Ali Class Highly soluble
Silicos-IT LogSw 0.78
Silicos-IT Solubility (mg/ml) 826
Silicos-IT Solubility (mol/l) 6.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.33
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.921
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.683
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