![CAS 297180-15-5 5-bromo-5′-phenyl-1,2′,3,3′-tetrahydrospiro[2H-indole-3,2′-(1,3,4)-thiadiazole]-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/297180-15-5.png)
CAS RN: 297180-15-5
5-bromo-5′-phenyl-1,2′,3,3′-tetrahydrospiro[2H-indole-3,2′-(1,3,4)-thiadiazole]-2-one
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS297180-15-5
- Purity/Analytical Methods: >99.0%
297180-15-5 / 5-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
Basic Information
CAS
297180-15-5
Multi CAS
No
Molecular Formula
BC15H10ORn3S
Molecular Weight
360.200000
Exact Mass
358.972800
InChI
InChI=1S/C15H10BrN3OS/c16-10-6-7-12-11(8-10)15(14(20)17-12)19-18-13(21-15)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)
InChIKey
RRBYYBWDUNSVAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.16
TPSA
53.49
LogP / Solubility
WLOGP
3.25
MLOGP
2.88
XLogP3
3.8
Consensus LogP
3.31
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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