CAS RN: 753421-63-5
4-Aminobutyl-DOTA
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS753421-63-5
- Purity/Analytical Methods: >99.0%
753421-63-5 / 2-[4-[2-(4-aminobutylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
753421-63-5
Multi CAS
No
Molecular Formula
C20H38N6O7
Molecular Weight
474.600000
Exact Mass
474.280198
InChI
InChI=1S/C20H38N6O7/c21-3-1-2-4-22-17(27)13-23-5-7-24(14-18(28)29)9-11-26(16-20(32)33)12-10-25(8-6-23)15-19(30)31/h1-16,21H2,(H,22,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
HXARYNXJCBHKNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.8
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
5
Molar refractivity
119.97
TPSA
179.98
LogP / Solubility
WLOGP
-2.68
MLOGP
-2.33
XLogP3
-8.8
Consensus LogP
-4.6
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
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)
-7.52
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
4
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