CAS RN: 114873-37-9
1,4,7,10-TETRAAZACYCLODODECAAN-1,4,7-TRIYLTRIAZIJNZUUR
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- Product code: starshine_CAS114873-37-9
- Purity/Analytical Methods: >99.0%
114873-37-9 / 2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid | 1,4,7-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane | A6DV6KJV7Z
Basic Information
CAS
114873-37-9
Multi CAS
No
Molecular Formula
C14H26N4O6
Molecular Weight
346.380000
Exact Mass
346.185235
SMILES
C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H26N4O6/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKey
HHLZCENAOIROSL-UHFFFAOYSA-N
Synonyms
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid
1,4,7-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane
A6DV6KJV7Z
DTXSID60276042
DO3A1Pr
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.79
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
85.1
TPSA
133.65
LogP / Solubility
WLOGP
-2.25
MLOGP
-1.96
XLogP3
-8.4
Consensus LogP
-4.2
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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