CAS RN: 1791416-53-9
3,7-Dibromo-10-(4-octylphenyl)-10H-phenothiazine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1791416-53-9
- Purity/Analytical Methods: >99.0%
1791416-53-9 / 3,7-dibromo-10-(4-octylphenyl)phenothiazine
Basic Information
CAS
1791416-53-9
Multi CAS
No
Molecular Formula
C26H27Br2NS
Molecular Weight
545.400000
Exact Mass
545.021050
SMILES
CCCCCCCCC1=CC=C(C=C1)N2C3=C(C=C(C=C3)Br)SC4=C2C=CC(=C4)Br
InChI
InChI=1S/C26H27Br2NS/c1-2-3-4-5-6-7-8-19-9-13-22(14-10-19)29-23-15-11-20(27)17-25(23)30-26-18-21(28)12-16-24(26)29/h9-18H,2-8H2,1H3
InChIKey
HVXWSDBRPSSLAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
137.73
TPSA
3.24
LogP / Solubility
WLOGP
10.05
MLOGP
8.88
XLogP3
10.7
Consensus LogP
9.88
Log S (ESOL)
-9.47
Class (ESOL)
Insoluble
Log S (Ali)
-11.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.09
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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