CAS RN: 151358-48-4
DIM-C-pPhCO2Me
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS151358-48-4
- Purity/Analytical Methods: >99.0%
151358-48-4 / methyl 4-[bis(1H-indol-3-yl)methyl]benzoate
Basic Information
CAS
151358-48-4
Multi CAS
No
Molecular Formula
C25H20N2O2
Molecular Weight
380.400000
Exact Mass
380.152478
SMILES
COC(=O)C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C25H20N2O2/c1-29-25(28)17-12-10-16(11-13-17)24(20-14-26-22-8-4-2-6-18(20)22)21-15-27-23-9-5-3-7-19(21)23/h2-15,24,26-27H,1H3
InChIKey
BBAOKSZCULLDIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
115.32
TPSA
57.88
LogP / Solubility
WLOGP
5.62
MLOGP
4.96
XLogP3
5.4
Consensus LogP
5.33
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 151409-79-9 1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151409-79-9.gif)