CAS RN: 913528-04-8
DO3AM-acetic acid
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: starshine_CAS913528-04-8
- Purity/Analytical Methods: >99.0%
913528-04-8 / 2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
913528-04-8
Multi CAS
No
Molecular Formula
C16H31N7O5
Molecular Weight
401.460000
Exact Mass
401.238667
InChI
InChI=1S/C16H31N7O5/c17-13(24)9-20-1-3-21(10-14(18)25)5-7-23(12-16(27)28)8-6-22(4-2-20)11-15(19)26/h1-12H2,(H2,17,24)(H2,18,25)(H2,19,26)(H,27,28)
InChIKey
DFPHZEYJGWLQJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
100.98
TPSA
179.53
LogP / Solubility
WLOGP
-4.25
MLOGP
-3.72
XLogP3
-5.7
Consensus LogP
-4.56
Log S (ESOL)
0.88
Class (ESOL)
Highly soluble
Log S (Ali)
0.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.3
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Customers Also Viewed
-
![CAS 913534-05-1 N-Cyclohexyl-7-chloro-1-[2-(4-morpholinyl)ethyl]quinolin-4(1H)-one-3-carboxamide molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
N-Cyclohexyl-7-chloro-1-[2-(4-morpholinyl)ethyl]quinolin-4(1H)-one-3-carboxamide
- CAS RN: 913534-05-1
- Product Code: starshine_CAS913534-05-1
- Purity/Analytical method: >99.0%
-
1,4,7,10-Tetraazacyclododecane-1,7-dicarboxylic acid, 1,7-bis(1,1-dimethylethyl) ester
- CAS RN: 913542-69-5
- Product Code: SSC-204322
-
-
1-[(1-Acetylpiperidin-4-yl)-3-adamantan-1-yl]urea
- CAS RN: 913548-29-5
- Product Code: starshine_CAS913548-29-5
- Purity/Analytical method: >99.0%
-
ethyl 5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
- CAS RN: 913558-33-5
- Product Code: SSC-204326
-
![CAS 913534-05-1 N-Cyclohexyl-7-chloro-1-[2-(4-morpholinyl)ethyl]quinolin-4(1H)-one-3-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/913534-05-1.gif)
![CAS 913548-29-5 1-[(1-Acetylpiperidin-4-yl)-3-adamantan-1-yl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92688623.gif)
