CAS RN: 40176-80-5
2-Ethynylbenzothiazole
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTE1091
- Purity/Analytical Methods: >97.0%(GC)
40176-80-5 / 2-ethynyl-1,3-benzothiazole
Basic Information
CAS
40176-80-5
Multi CAS
No
Molecular Formula
C9H5NS
Molecular Weight
159.210000
Exact Mass
159.014270
InChI
InChI=1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKey
ZLVCPVCGNOKHRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.56
TPSA
12.89
LogP / Solubility
WLOGP
2.28
MLOGP
2
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
