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CAS 341972-98-3 5-BROMO-4-CHLORO-3-INDOXYL PALMITATE molecular structure lightbox
CAS RN: 341972-98-3

5-BROMO-4-CHLORO-3-INDOXYL PALMITATE

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Batchno.20260411 100mg Out of stock Inquiry
  • Product code: starshine_CAS341972-98-3
  • Purity/Analytical Methods: >99.0%
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341972-98-3 / (5-bromo-4-chloro-1H-indol-3-yl) hexadecanoate

Standard CAS: 341972-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
341972-98-3
Multi CAS
No
Molecular Formula
C24H35BRCLNO2
Molecular Weight
484.900000
Exact Mass
483.153970
InChI
InChI=1S/C24H35BrClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)29-21-18-27-20-17-16-19(25)24(26)23(20)21/h16-18,27H,2-15H2,1H3
InChIKey
FREDWHLFBOAXBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
1
Molar refractivity
126.96
TPSA
42.09

LogP / Solubility

WLOGP
8.97
MLOGP
7.93
XLogP3
10.4
Consensus LogP
9.1
Log S (ESOL)
-7.74
Class (ESOL)
Insoluble
Log S (Ali)
-10.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.06
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)
0.69

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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