CAS RN: 1579943-34-2
10H-Phenothiazine, 10-methyl-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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- Product code: starshine_CAS1579943-34-2
- Purity/Analytical Methods: >99.0%
1579943-34-2 / 10-methyl-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenothiazine
Basic Information
CAS
1579943-34-2
Multi CAS
No
Molecular Formula
C25H33B2NO4S
Molecular Weight
465.200000
Exact Mass
465.231640
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=C(S3)C=C(C=C4)B5OC(C(O5)(C)C)(C)C)C
InChI
InChI=1S/C25H33B2NO4S/c1-22(2)23(3,4)30-26(29-22)16-10-12-18-20(14-16)33-21-15-17(11-13-19(21)28(18)9)27-31-24(5,6)25(7,8)32-27/h10-15H,1-9H3
InChIKey
YBSIZUMMFDDKHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
136.5
TPSA
40.16
LogP / Solubility
WLOGP
4.52
MLOGP
4.01
XLogP3
4.52
Consensus LogP
4.35
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.67
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
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
3.5
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