OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Sesamol

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Sesamol
IUPAC Name: 1,3-benzodioxol-5-ol
Molecular Formula: C7H6O3
SMILES: C1OC2=C(O1)C=C(C=C2)O
Inchi: 1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
Inchi Key: LUSZGTFNYDARNI-UHFFFAOYSA-N
Cas No: 533-31-3

Functional Group

Bicyclic
Phenol

Drug Likeness

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

Cross References

PubChem: 68289
Zinc: ZINC164504
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.12
Mass (g/mol) 138.032
Molar Refractivity 34.53
Net Charge
HBD 1
HBA 3
Rt Bonds 0
Rings 2
TPSA 38.69
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 64.9
Boiling Point (°C@760.00mm Hg) 272.00 to 274.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 1.121
iLOGP 1.57
XLOGP3 1.23
WLOGP 1.12
MLOGP 0.55
ESOL Log S -1.92
ESOL Solubility (mg/ml) 1.68
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.64
Ali Solubility (mg/ml) 3.16
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 3.93
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.573
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.379
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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