CAS RN: 393569-31-8
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Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260203 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS393569-31-8
- Purity/Analytical Methods: >99.0%
393569-31-8 / (4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
Basic Information
CAS
393569-31-8
Multi CAS
Yes
Molecular Formula
C31H37NO4
Molecular Weight
487.600000
Exact Mass
487.272259
InChI
InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKey
KWLUIYFCMHKLKY-NDEPHWFRSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
2
Molar refractivity
142.95
TPSA
75.63
LogP / Solubility
WLOGP
6.35
MLOGP
5.62
XLogP3
6.8
Consensus LogP
6.26
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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