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Cyclothiazide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cyclothiazide
IUPAC Name: 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1?6,2,4-benzothiadiazine-7-sulfonamide
Molecular Formula: C14H16ClN3O4S2
SMILES: C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
Inchi: 1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
Inchi Key: BOCUKUHCLICSIY-UHFFFAOYSA-N
Cas No: 2259-96-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 2910
Zinc: ZINC100036904
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 389.88
Mass (g/mol) 389.027
Molar Refractivity 96.52
Net Charge
HBD 3
HBA 6
Rt Bonds 2
Rings 4
TPSA 135.12
Hetero Atoms 10
Heavy Atoms 24
Aromatic Heavy Atoms 6
Melting Point (°C) 229-230
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 1.23
iLOGP 1.01
XLOGP3 1.95
WLOGP 2.44
MLOGP 1.05
ESOL Log S -3.54
ESOL Solubility (mg/ml) 0.113
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.41
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.36
Silicos-IT Solubility (mg/ml) 0.17
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.29
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.029
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.019
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