CAS RN: 78502-81-5
5-Bromo-2-methyl-4-phenylthiazole
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: LINB893355
78502-81-5 / 5-bromo-2-methyl-4-phenyl-1,3-thiazole
Basic Information
CAS
78502-81-5
Multi CAS
No
Molecular Formula
BC10H8RnS
Molecular Weight
254.150000
Exact Mass
252.956080
InChI
InChI=1S/C10H8BrNS/c1-7-12-9(10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
YBIVQJKFCJWQSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.99
TPSA
12.89
LogP / Solubility
WLOGP
3.88
MLOGP
3.42
XLogP3
4
Consensus LogP
3.77
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51
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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