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CAS 873841-43-1 2-(1-Hydroxypentyl)-6-Methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic Acid molecular structure lightbox
CAS RN: 873841-43-1

2-(1-Hydroxypentyl)-6-Methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic Acid

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  • Product code: starshine_CAS873841-43-1
  • Purity/Analytical Methods: >99.0%
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873841-43-1 / 2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid

Standard CAS: 873841-43-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
873841-43-1
Multi CAS
No
Molecular Formula
C23H27NO3
Molecular Weight
365.500000
Exact Mass
365.199094
InChI
InChI=1S/C23H27NO3/c1-3-4-10-21(25)22-17(12-11-16-8-6-5-7-9-16)19-14-18(23(26)27)15(2)13-20(19)24-22/h5-9,13-14,21,24-25H,3-4,10-12H2,1-2H3,(H,26,27)
InChIKey
CTHUKURTASAUTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
3
Molar refractivity
108.33
TPSA
73.32

LogP / Solubility

WLOGP
5.18
MLOGP
4.58
XLogP3
5.1
Consensus LogP
4.95
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.27

Drug-likeness / Medicinal Chemistry

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

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