CAS RN: 1308256-94-1
LHW090-A7
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250725 | 5mg / 10mg / 50mg | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: starshine_CAS1308256-94-1
- Purity/Analytical Methods: >99.0%
1308256-94-1 / (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
Basic Information
CAS
1308256-94-1
Multi CAS
No
Molecular Formula
C20H22ClNO4
Molecular Weight
375.800000
Exact Mass
375.123736
SMILES
CCOC(=O)[C@H](C)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C20H22ClNO4/c1-3-26-20(25)13(2)22-18(19(23)24)11-14-7-9-15(10-8-14)16-5-4-6-17(21)12-16/h4-10,12-13,18,22H,3,11H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
InChIKey
PWYAUIUPDMSWJH-UGSOOPFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
101.25
TPSA
75.63
LogP / Solubility
WLOGP
3.54
MLOGP
3.14
XLogP3
2
Consensus LogP
2.89
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
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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