CAS RN: 15050-03-0
6-Hydroxy-1H-indole-2-carboxylic acid ethyl ester
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS15050-03-0
- Purity/Analytical Methods: >99.0%
15050-03-0 / ethyl 6-hydroxy-1H-indole-2-carboxylate
Basic Information
CAS
15050-03-0
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
CCOC(=O)C1=CC2=C(N1)C=C(C=C2)O
InChI
InChI=1S/C11H11NO3/c1-2-15-11(14)10-5-7-3-4-8(13)6-9(7)12-10/h3-6,12-13H,2H2,1H3
InChIKey
FVMVBNSCNRLYIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.92
TPSA
62.32
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
2.8
Consensus LogP
2.22
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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