![CAS 885275-85-4 1-BOC-4-(CARBOXY-THIOPHEN-3-YL-METHYL)-[1,4]DIAZEPANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885275-85-4.gif)
CAS RN: 885275-85-4
1-BOC-4-(CARBOXY-THIOPHEN-3-YL-METHYL)-[1,4]DIAZEPANE
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.20260328 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS885275-85-4
- Purity/Analytical Methods: >99.0%
885275-85-4 / 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid
Basic Information
CAS
885275-85-4
Multi CAS
No
Molecular Formula
C16H24N2O4S
Molecular Weight
340.400000
Exact Mass
340.145678
InChI
InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-7-4-6-17(8-9-18)13(14(19)20)12-5-10-23-11-12/h5,10-11,13H,4,6-9H2,1-3H3,(H,19,20)
InChIKey
GKQFMQTWRSMUME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.69
TPSA
70.08
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
Consensus LogP
1.77
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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