CAS RN: 57105-39-2
N-(3-Indolylacetyl)-L-alanine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS57105-39-2
- Purity/Analytical Methods: >99.0%
57105-39-2 / (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid
Basic Information
CAS
57105-39-2
Multi CAS
Yes
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
InChI
InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKey
FBDCJLXTUCMFLF-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
3
Molar refractivity
67.24
TPSA
82.19
LogP / Solubility
WLOGP
1.3
MLOGP
1.15
XLogP3
1.2
Consensus LogP
1.22
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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