CAS RN: 3598-37-6
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS3598-37-6
- Purity/Analytical Methods: >99.0%
3598-37-6 / but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
Basic Information
CAS
3598-37-6
Multi CAS
Yes
Molecular Formula
C23H26N2O5S
Molecular Weight
442.500000
Exact Mass
442.156243
InChI
InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
FQRHOOHLUYHMGG-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
121.6
TPSA
98.15
LogP / Solubility
WLOGP
4.16
MLOGP
3.69
XLogP3
4.16
Consensus LogP
4
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS3600-77-9
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