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Tolylfluanid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tolylfluanid
IUPAC Name: N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
Molecular Formula: C10H13Cl2FN2O2S2
SMILES: CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C
Inchi: 1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3
Inchi Key: HYVWIQDYBVKITD-UHFFFAOYSA-N
Cas No: 731-27-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 12898
Zinc: ZINC2031267
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 347.26
Mass (g/mol) 345.978
Molar Refractivity 79.55
Net Charge
HBD
HBA 4
Rt Bonds 5
Rings 1
TPSA 74.30
Hetero Atoms 9
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) 96
Boiling Point (°C@760.00mm Hg) 365.99
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 3.314
iLOGP 2.73
XLOGP3 3.90
WLOGP 4.82
MLOGP 2.66
ESOL Log S -4.35
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.16
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.79
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.899
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.14
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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