CAS RN: 91913-76-7
1-methoxyindole-3-carboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS91913-76-7
- Purity/Analytical Methods: >99.0%
91913-76-7 / 1-methoxyindole-3-carboxylic acid
Basic Information
CAS
91913-76-7
Multi CAS
Yes
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey
NYXZLEZAQMDQPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.4
TPSA
51.46
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.9
Consensus LogP
1.51
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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