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CAS 754235-39-7 1-(2-Azepan-1-yl-2-oxoethyl)-1H-indole molecular structure lightbox
CAS RN: 754235-39-7

1-(2-Azepan-1-yl-2-oxoethyl)-1H-indole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260208 100mg / 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS754235-39-7
  • Purity/Analytical Methods: >99.0%
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754235-39-7 / 1-(azepan-1-yl)-2-indol-1-ylethanone

Standard CAS: 754235-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
754235-39-7
Multi CAS
No
Molecular Formula
C16H20N2O
Molecular Weight
256.340000
Exact Mass
256.157563
InChI
InChI=1S/C16H20N2O/c19-16(17-10-5-1-2-6-11-17)13-18-12-9-14-7-3-4-8-15(14)18/h3-4,7-9,12H,1-2,5-6,10-11,13H2
InChIKey
ZDACBWZEALXAQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
76.99
TPSA
25.24

LogP / Solubility

WLOGP
3.04
MLOGP
2.69
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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