CAS RN: 165602-90-4
Trifluoperazine N-β-D-Glucuronide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250625 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS165602-90-4
- Purity/Analytical Methods: >99.0%
165602-90-4 / (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylate
Basic Information
CAS
165602-90-4
Multi CAS
No
Molecular Formula
C27H32F3N3O6S
Molecular Weight
583.600000
Exact Mass
583.196391
SMILES
C[N+]1(CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O
InChI
InChI=1S/C27H32F3N3O6S/c1-33(25-23(36)21(34)22(35)24(39-25)26(37)38)13-11-31(12-14-33)9-4-10-32-17-5-2-3-6-19(17)40-20-8-7-16(15-18(20)32)27(28,29)30/h2-3,5-8,15,21-25,34-36H,4,9-14H2,1H3/t21-,22-,23+,24-,25+/m0/s1
InChIKey
AFYPHWNGUDUHIW-ARXROMJUSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
137.68
TPSA
116.53
LogP / Solubility
WLOGP
1.02
MLOGP
0.94
XLogP3
1.3
Consensus LogP
1.09
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.56
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
7.5
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