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CAS 677304-76-6 5-Methoxybenzo[d]isothiazole-3-carboxylic acid molecular structure lightbox
CAS RN: 677304-76-6

5-Methoxybenzo[d]isothiazole-3-carboxylic acid

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  • Product code: starshine_CAS677304-76-6
  • Purity/Analytical Methods: >99.0%
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677304-76-6 / 5-methoxy-1,2-benzothiazole-3-carboxylic acid

Standard CAS: 677304-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
677304-76-6
Multi CAS
No
Molecular Formula
C9H7NO3S
Molecular Weight
209.220000
Exact Mass
209.014664
InChI
InChI=1S/C9H7NO3S/c1-13-5-2-3-7-6(4-5)8(9(11)12)10-14-7/h2-4H,1H3,(H,11,12)
InChIKey
RVPVVAUWMGXUHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.13
TPSA
59.42

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.2
Consensus LogP
1.99
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

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

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