CAS RN: 326886-05-9

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  • Product code: starshine_CAS326886-05-9
  • Purity/Analytical Methods: >99.0%
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326886-05-9 / N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide

Standard CAS: 326886-05-9 Multi CAS: Yes

Basic Information

CAS
326886-05-9
Multi CAS
Yes
Molecular Formula
BC13H11O3Rn2S
Molecular Weight
355.210000
Exact Mass
353.967380
InChI
InChI=1S/C13H11BrN2O3S/c14-11-6-7-13(17)10(8-11)9-15-16-20(18,19)12-4-2-1-3-5-12/h1-9,16-17H/b15-9+
InChIKey
OEMCLQLAWYKPRK-OQLLNIDSSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.16
TPSA
78.76

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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