CAS RN: 68195-02-8
(2-AMino-benzothiazol-6-yl)-acetic acid ethyl ester
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- Product code: starshine_CAS68195-02-8
- Purity/Analytical Methods: >99.0%
68195-02-8 / ethyl 2-(2-amino-1,3-benzothiazol-6-yl)acetate
Basic Information
CAS
68195-02-8
Multi CAS
No
Molecular Formula
C11H12N2O2S
Molecular Weight
236.290000
Exact Mass
236.061949
InChI
InChI=1S/C11H12N2O2S/c1-2-15-10(14)6-7-3-4-8-9(5-7)16-11(12)13-8/h3-5H,2,6H2,1H3,(H2,12,13)
InChIKey
HBYRGKVSKZCQGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.37
TPSA
65.21
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
