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CAS 209347-96-6 6-CHLORO-3-INDOXYL PALMITATE molecular structure lightbox
CAS RN: 209347-96-6

6-CHLORO-3-INDOXYL PALMITATE

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  • Product code: starshine_CAS209347-96-6
  • Purity/Analytical Methods: >99.0%
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209347-96-6 / (6-chloro-1H-indol-3-yl) hexadecanoate

Standard CAS: 209347-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209347-96-6
Multi CAS
No
Molecular Formula
C24H36ClNO2
Molecular Weight
406.000000
Exact Mass
405.243457
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=CNC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C24H36ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)28-23-19-26-22-18-20(25)16-17-21(22)23/h16-19,26H,2-15H2,1H3
InChIKey
GYQVOAOTWFXDDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
1
Molar refractivity
119.26
TPSA
42.09

LogP / Solubility

WLOGP
8.21
MLOGP
7.25
XLogP3
9.8
Consensus LogP
8.42
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.91
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)
0.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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