CAS RN: 189894-57-3
Traxoprodil mesylate, CP-101606-27
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250512 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS189894-57-3
- Purity/Analytical Methods: >99.0%
189894-57-3 / 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol;methanesulfonic acid;trihydrate
Basic Information
CAS
189894-57-3
Multi CAS
No
Molecular Formula
C21H35NO9S
Molecular Weight
477.600000
Exact Mass
477.203253
SMILES
C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.CS(=O)(=O)O.O.O.O
InChI
InChI=1S/C20H25NO3.CH4O3S.3H2O/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17;1-5(2,3)4;;;/h2-10,15,19,22-24H,11-14H2,1H3;1H3,(H,2,3,4);3*1H2/t15-,19+;;;;/m0..../s1
InChIKey
LUILKELNVBKKTG-ZOZJKLBQSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
121.99
TPSA
212.8
LogP / Solubility
WLOGP
-0.17
MLOGP
-0.12
XLogP3
-0.17
Consensus LogP
-0.15
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
3-Pyridinecarbonitrile, 5-(chloromethyl)-, monohydrochloride
- CAS RN: 189936-27-4
- Product Code: SSC-088961
-
-
PALMITOYLISOPROPYLAMIDE
- CAS RN: 189939-61-5
- Product Code: starshine_CAS189939-61-5
- Purity/Analytical method: >99.0%
-
-
AC-DEVD-PNA
- CAS RN: 189950-66-1
- Product Code: starshine_CAS189950-66-1
- Purity/Analytical method: >99.0%
-
