CAS RN: 138383-07-0
SQ-31765
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.20260603 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS138383-07-0
- Purity/Analytical Methods: >99.0%
138383-07-0 / [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
Basic Information
CAS
138383-07-0
Multi CAS
No
Molecular Formula
C24H27F3N2O4
Molecular Weight
464.500000
Exact Mass
464.192292
SMILES
CC(=O)O[C@@H]1[C@@H](CC2=C(C=CC=C2N(C1=O)CCN(C)C)C(F)(F)F)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3/t18-,22+/m0/s1
InChIKey
GZJHZWDNNABIOE-PGRDOPGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
117.34
TPSA
59.08
LogP / Solubility
WLOGP
3.88
MLOGP
3.45
XLogP3
3.9
Consensus LogP
3.74
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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