CAS RN: 1360950-77-1
1H-Indole-4-carboxylic acid, 5-Methyl-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1360950-77-1
- Purity/Analytical Methods: >99.0%
1360950-77-1 / 5-methyl-1H-indole-4-carboxylic acid
Basic Information
CAS
1360950-77-1
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
CC1=C(C2=C(C=C1)NC=C2)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-5-11-8)9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
RXUCBSBKXSNLIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
50
TPSA
53.09
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
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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