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Trichlormethiazide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trichlormethiazide
IUPAC Name: 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1?6,2,4-benzothiadiazine-7-sulfonamide
Molecular Formula: C8H8Cl3N3O4S2
SMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
Inchi: 1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
Inchi Key: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Cas No: 133-67-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 5560
Zinc: ZINC897234
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 380.66
Mass (g/mol) 378.902
Molar Refractivity 81.98
Net Charge
HBD 3
HBA 6
Rt Bonds 2
Rings 2
TPSA 135.12
Hetero Atoms 12
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 270
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.821
iLOGP 0.16
XLOGP3 0.56
WLOGP 2.03
MLOGP 0.05
ESOL Log S -2.64
ESOL Solubility (mg/ml) 0.866
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.97
Ali Solubility (mg/ml) 0.41
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.87
Silicos-IT Solubility (mg/ml) 0.05
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) -8.22
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.955
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.908
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