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Thaumatin B

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thaumatin B
IUPAC Name: N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide
Molecular Formula: C19H29N3O3S
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3CCCCCC3
Inchi: 1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)
Inchi Key: IVPOQXWRUMMORK-UHFFFAOYSA-N
Cas No: 53850-34-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 1151816
Zinc: ZINC54991825
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.13
Mass (g/mol) 379.193
Molar Refractivity 31.78
Net Charge 1
HBD 1
HBA 2
Rt Bonds 2
Rings 3
TPSA 37.30
Hetero Atoms 7
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 2.674
iLOGP 1.46
XLOGP3 1.33
WLOGP 1.20
MLOGP 1.07
ESOL Log S -1.24
ESOL Solubility (mg/ml) 6.44
ESOL Solubility (mol/l) 0.057
ESOL Class: esol_class Very soluble
Ali Log S -1.71
Ali Solubility (mg/ml) 2.16
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw 0.24
Silicos-IT Solubility (mg/ml) 194
Silicos-IT Solubility (mol/l) 1.73
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.989
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.747
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0