CAS RN: 550999-75-2
EVP 6124
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS550999-75-2
- Purity/Analytical Methods: >99.0%
550999-75-2 / N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide
Basic Information
CAS
550999-75-2
Multi CAS
Yes
Molecular Formula
C16H17CLN2OS
Molecular Weight
320.800000
Exact Mass
320.075012
InChI
InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
InChIKey
SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.25
TPSA
32.34
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.8
Consensus LogP
3.39
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6
Customers Also Viewed
-
![CAS 551000-83-0 Carbamic acid, [(1R,4S)-4-hydroxy-2-cyclohexen-1-yl]-, 1,1-dimethylethyl molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Carbamic acid, [(1R,4S)-4-hydroxy-2-cyclohexen-1-yl]-, 1,1-dimethylethyl
- CAS RN: 551000-83-0
- Product Code: SSC-162959
-
-
2,4-difluoro-6-iodophenol
- CAS RN: 551002-42-7
- Product Code: starshine_CAS551002-42-7
- Purity/Analytical method: >99.0%
-
Urea, N-(4-chlorophenyl)-N’-[2-(3-chlorophenyl)ethyl]-
- CAS RN: 551909-15-0
- Product Code: starshine_CAS551909-15-0
- Purity/Analytical method: >99.0%
-
Morpholine, 2,6-dimethyl-4-(4-piperidinyl)- (9CI)
- CAS RN: 551923-15-0
- Product Code: SSC-163015
-
(1R,2S)-rel-2-Aminocyclobutanecarboxylic acid hydrochloride
- CAS RN: 551936-38-0
- Product Code: SSC-163016
![CAS 551000-83-0 Carbamic acid, [(1R,4S)-4-hydroxy-2-cyclohexen-1-yl]-, 1,1-dimethylethyl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/551000-83-0.gif)
![CAS 551909-15-0 Urea, N-(4-chlorophenyl)-N’-[2-(3-chlorophenyl)ethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/551909-15-0.gif)
