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CAS 7085-44-1 chlorothiazide sodium molecular structure lightbox
CAS RN: 7085-44-1

chlorothiazide sodium

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  • Product code: starshine_CAS7085-44-1
  • Purity/Analytical Methods: >99.0%
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7085-44-1 / sodium 6-chloro-1,1-dioxo-1lambda6,2,4-benzothiadiazin-2-ide-7-sulfonamide

Standard CAS: 7085-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7085-44-1
Multi CAS
Yes
Molecular Formula
C7H5CLN3NAO4S2
Molecular Weight
317.700000
Exact Mass
316.930770
InChI
InChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1
InChIKey
CPIWHAFLBZQYLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.52
TPSA
120.76

LogP / Solubility

WLOGP
-2.27
MLOGP
-1.99
XLogP3
-2.27
Consensus LogP
-2.18
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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