CAS RN: 959624-50-1
959624-50-1
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251124 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS959624-50-1
- Purity/Analytical Methods: >99.0%
959624-50-1 / (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
Basic Information
CAS
959624-50-1
Multi CAS
Yes
Molecular Formula
C32H41NO6
Molecular Weight
535.700000
Exact Mass
535.293388
InChI
InChI=1S/C22H31NO2.C10H10O4/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;2-6,9H,1H3,(H,12,13)/t20-;9-/m11/s1
InChIKey
RWBQCFOSBJYVQB-NEJKBCOFSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
152.49
TPSA
107.3
LogP / Solubility
WLOGP
5.9
MLOGP
5.23
XLogP3
5.9
Consensus LogP
5.68
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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