CAS RN: 159707-18-3
(S)-2-(benzylaMino)-2-(4-fluorophenyl)acetic acid
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.20260528 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS159707-18-3
- Purity/Analytical Methods: >99.0%
159707-18-3 / (2S)-2-(benzylamino)-2-(4-fluorophenyl)acetic acid
Basic Information
CAS
159707-18-3
Multi CAS
No
Molecular Formula
C15H14FNO2
Molecular Weight
259.270000
Exact Mass
259.100857
SMILES
C1=CC=C(C=C1)CN[C@@H](C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C15H14FNO2/c16-13-8-6-12(7-9-13)14(15(18)19)17-10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)/t14-/m0/s1
InChIKey
KGMFSTPSQOLFGB-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.06
TPSA
49.33
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
0.4
Consensus LogP
1.85
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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