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Hydrochlorothiazide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hydrochlorothiazide
IUPAC Name: 6-chloro-1,1-dioxo-3,4-dihydro-2H-1?6,2,4-benzothiadiazine-7-sulfonamide
Molecular Formula: C7H8ClN3O4S2
SMILES: C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
Inchi: 1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
Inchi Key: JZUFKLXOESDKRF-UHFFFAOYSA-N
Cas No: 58-93-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 3639
Zinc: ZINC896569
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 297.74
Mass (g/mol) 296.964
Molar Refractivity 67.58
Net Charge
HBD 3
HBA 6
Rt Bonds 1
Rings 2
TPSA 135.12
Hetero Atoms 10
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 273-275
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP -0.351
iLOGP -0.19
XLOGP3 -0.07
WLOGP 0.86
MLOGP -0.86
ESOL Log S -1.84
ESOL Solubility (mg/ml) 4.33
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -2.32
Ali Solubility (mg/ml) 1.44
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.87
Silicos-IT Solubility (mg/ml) 0.4
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) -8.17
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.994
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.649
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0