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Pyrasulfotole

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Pyrasulfotole
IUPAC Name: 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
Molecular Formula: C14H13F3N2O4S
SMILES: CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C
Inchi: 1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3
Inchi Key: CZRVDACSCJKRFL-UHFFFAOYSA-N
Cas No: 365400-11-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 11693711
Zinc: ZINC36519702
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 362.32
Mass (g/mol) 362.055
Molar Refractivity 79.25
Net Charge
HBD 1
HBA 7
Rt Bonds 4
Rings 2
TPSA 97.38
Hetero Atoms 10
Heavy Atoms 24
Aromatic Heavy Atoms 11
Melting Point (°C) 201
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 2.087
iLOGP 1.84
XLOGP3 1.96
WLOGP 3.91
MLOGP 1.73
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.145
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.63
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.71
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.12
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.207
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.283
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
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