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CAS 1332881-26-1 Methanone, [2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)- molecular structure lightbox
CAS RN: 1332881-26-1

Methanone, [2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)-

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  • Product code: starshine_CAS1332881-26-1
  • Purity/Analytical Methods: >99.0%
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1332881-26-1 / [2-(1H-indol-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

Standard CAS: 1332881-26-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1332881-26-1
Multi CAS
No
Molecular Formula
C21H19N3O4
Molecular Weight
377.400000
Exact Mass
377.137556
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CN=C(N2)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)
InChIKey
WQGVHOVEXMOLOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
20
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.41
TPSA
89.23

LogP / Solubility

WLOGP
3.81
MLOGP
3.38
XLogP3
3.4
Consensus LogP
3.53
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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