CAS RN: 50851-01-9
2-BENZOTHIAZOLAMINE, 6-(PHENYLMETHOXY)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS50851-01-9
- Purity/Analytical Methods: >99.0%
50851-01-9 / 6-phenylmethoxy-1,3-benzothiazol-2-amine
Basic Information
CAS
50851-01-9
Multi CAS
No
Molecular Formula
C14H12N2OS
Molecular Weight
256.320000
Exact Mass
256.067034
InChI
InChI=1S/C14H12N2OS/c15-14-16-12-7-6-11(8-13(12)18-14)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,16)
InChIKey
DBWISUPGDHAXIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.81
TPSA
48.14
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.9
Consensus LogP
3.47
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
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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