CAS RN: 1322598-09-3
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| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251203 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1322598-09-3
- Purity/Analytical Methods: >99.0%
1322598-09-3 / (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
Basic Information
CAS
1322598-09-3
Multi CAS
No
Molecular Formula
C19H17ClF3NO3
Molecular Weight
399.800000
Exact Mass
399.084906
SMILES
C1=CC(=CC(=C1)Cl)CC(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKey
QOSIJVVNNGXEKE-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
94.49
TPSA
66.4
LogP / Solubility
WLOGP
4.1
MLOGP
3.64
XLogP3
4.2
Consensus LogP
3.98
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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