CAS RN: 334998-36-6
CUR 61414
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260619 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250216 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260411 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260525 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250122 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250803 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS334998-36-6
- Purity/Analytical Methods: >99.0%
334998-36-6 / N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide
Basic Information
CAS
334998-36-6
Multi CAS
Yes
Molecular Formula
C31H42N4O5
Molecular Weight
550.700000
Exact Mass
550.315520
InChI
InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1
InChIKey
WPHXYKUPFJRJDK-AHWVRZQESA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
152.23
TPSA
83.58
LogP / Solubility
WLOGP
3.26
MLOGP
2.91
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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