CAS RN: 3884-34-2
4-(4-BROMOPHENYL)-2-HYDROXY-THIAZOLE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS3884-34-2
- Purity/Analytical Methods: >99.0%
3884-34-2 / 4-(4-bromophenyl)-3H-1,3-thiazol-2-one
Basic Information
CAS
3884-34-2
Multi CAS
Yes
Molecular Formula
BC9H6ORnS
Molecular Weight
256.120000
Exact Mass
254.935350
InChI
InChI=1S/C9H6BrNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey
DEOWCFMGCQNWDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.08
TPSA
32.86
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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