CAS RN: 42990-62-5
L-2-AMINOOXY-3-PHENYLPROPIONIC ACID
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS42990-62-5
- Purity/Analytical Methods: >99.0%
42990-62-5 / 3-(2-aminooxyphenyl)propanoic acid
Basic Information
CAS
42990-62-5
Multi CAS
Yes
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
InChI
InChI=1S/C9H11NO3/c10-13-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKey
CGVPQHIRIGIDLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.21
TPSA
72.55
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
-1.4
Consensus LogP
0.13
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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