CAS RN: 348-45-8
BENZOTHIAZOL-2-YL-(4-FLUORO-PHENYL)-AMINE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS348-45-8
- Purity/Analytical Methods: >99.0%
348-45-8 / N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
Basic Information
CAS
348-45-8
Multi CAS
No
Molecular Formula
C13FH9N2S
Molecular Weight
244.290000
Exact Mass
244.047048
InChI
InChI=1S/C13H9FN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H,15,16)
InChIKey
KQKQLYWDIYNFJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.3
TPSA
24.92
LogP / Solubility
WLOGP
4.18
MLOGP
3.68
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-1.24
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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