CAS RN: 307983-31-9
GRA Ex-25
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251120 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS307983-31-9
- Purity/Analytical Methods: >99.0%
307983-31-9 / 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
Basic Information
CAS
307983-31-9
Multi CAS
No
Molecular Formula
C29F3H36N3O5
Molecular Weight
563.600000
Exact Mass
563.260706
InChI
InChI=1S/C29H36F3N3O5/c1-28(2,3)21-8-12-23(13-9-21)35(27(39)34-22-10-14-24(15-11-22)40-29(30,31)32)18-19-4-6-20(7-5-19)26(38)33-17-16-25(36)37/h4-7,10-11,14-15,21,23H,8-9,12-13,16-18H2,1-3H3,(H,33,38)(H,34,39)(H,36,37)
InChIKey
BZXMLCVDKDXRQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
143.92
TPSA
107.97
LogP / Solubility
WLOGP
6.43
MLOGP
5.7
XLogP3
5.8
Consensus LogP
5.98
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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