CAS RN: 1256360-41-4
5-Methoxy-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1256360-41-4
- Purity/Analytical Methods: >99.0%
1256360-41-4 / 5-methoxy-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
Basic Information
CAS
1256360-41-4
Multi CAS
No
Molecular Formula
C16H22BNO3
Molecular Weight
287.200000
Exact Mass
287.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2C)C=CC(=C3)OC
InChI
InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)14-10-11-9-12(19-6)7-8-13(11)18(14)5/h7-10H,1-6H3
InChIKey
FRJMJFFWHLGPCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
85.19
TPSA
32.62
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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