CAS RN: 2125661-62-1
Butyne-DOTA
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2125661-62-1
- Purity/Analytical Methods: >99.0%
2125661-62-1 / 2-[4-[2-(but-3-ynylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
2125661-62-1
Multi CAS
No
Molecular Formula
C20H33N5O7
Molecular Weight
455.500000
Exact Mass
455.237998
SMILES
C#CCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C20H33N5O7/c1-2-3-4-21-17(26)13-22-5-7-23(14-18(27)28)9-11-25(16-20(31)32)12-10-24(8-6-22)15-19(29)30/h1H,3-16H2,(H,21,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
VHCJKLQZEJPXRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.7
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
115.13
TPSA
153.96
LogP / Solubility
WLOGP
-2.4
MLOGP
-2.08
XLogP3
-8
Consensus LogP
-4.16
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-7.2
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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