CAS RN: 23659-87-2
4,6-DIMETHOXYINDOLE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS23659-87-2
- Purity/Analytical Methods: >99.0%
23659-87-2 / 4,6-dimethoxy-1H-indole
Basic Information
CAS
23659-87-2
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
COC1=CC2=C(C=CN2)C(=C1)OC
InChI
InChI=1S/C10H11NO2/c1-12-7-5-9-8(3-4-11-9)10(6-7)13-2/h3-6,11H,1-2H3
InChIKey
NRQBTNARWALYSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.4
TPSA
34.25
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2
Consensus LogP
2.04
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.25
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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