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Hydroflumethiazide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hydroflumethiazide
IUPAC Name: 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1?6,2,4-benzothiadiazine-7-sulfonamide
Molecular Formula: C8H8F3N3O4S2
SMILES: C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1
Inchi: 1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
Inchi Key: DMDGGSIALPNSEE-UHFFFAOYSA-N
Cas No: 135-09-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 3647
Zinc: ZINC897225
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 331.29
Mass (g/mol) 330.991
Molar Refractivity 67.57
Net Charge
HBD 3
HBA 9
Rt Bonds 2
Rings 2
TPSA 135.12
Hetero Atoms 12
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 272-273
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.014
iLOGP -0.03
XLOGP3 0.36
WLOGP 2.38
MLOGP -0.39
ESOL Log S -2.21
ESOL Solubility (mg/ml) 2.04
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.76
Ali Solubility (mg/ml) 0.57
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.12
Silicos-IT Solubility (mg/ml) 0.25
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) -8.07
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.077
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.827
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
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