CAS RN: 892686-59-8
2-(2-Benzothiazolyl)-4,5,6,7-tetrahydro-2H-indazol-3-ol
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8 package records5 with current stock2 grade groups
- Product code: starshine_CAS892686-59-8
- Purity/Analytical Methods: >99.0%
892686-59-8 / 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one
Basic Information
CAS
892686-59-8
Multi CAS
Yes
Molecular Formula
C14H13N3OS
Molecular Weight
271.340000
Exact Mass
271.077933
InChI
InChI=1S/C14H13N3OS/c18-13-9-5-1-2-6-10(9)16-17(13)14-15-11-7-3-4-8-12(11)19-14/h3-4,7-8,16H,1-2,5-6H2
InChIKey
QWUHPPCZZXKXOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.21
TPSA
50.68
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
3.5
Consensus LogP
2.83
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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