CAS RN: 40102-86-1
2,7-Dibromo-9H-thioxanthen-9-one
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD5839
- Purity/Analytical Methods: >97.0%(HPLC)
40102-86-1 / 2,7-dibromothioxanthen-9-one
Basic Information
CAS
40102-86-1
Multi CAS
No
Molecular Formula
C13H6BR2OS
Molecular Weight
370.060000
Exact Mass
369.848560
InChI
InChI=1S/C13H6Br2OS/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6H
InChIKey
MIGPGZSVGPGCCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
H-bond acceptors
2
Molar refractivity
81
TPSA
17.07
LogP / Solubility
WLOGP
4.94
MLOGP
4.37
XLogP3
5.4
Consensus LogP
4.9
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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