CAS RN: 247193-74-4
1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS247193-74-4
- Purity/Analytical Methods: >99.0%
247193-74-4 / 2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
247193-74-4
Multi CAS
No
Molecular Formula
C25H46N4O8
Molecular Weight
530.700000
Exact Mass
530.331564
SMILES
CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O
InChI
InChI=1S/C25H46N4O8/c1-23(2,3)35-20(32)27-12-10-26(18-19(30)31)11-13-28(21(33)36-24(4,5)6)15-17-29(16-14-27)22(34)37-25(7,8)9/h10-18H2,1-9H3,(H,30,31)
InChIKey
NDHHFZCDHYVCTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.84
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
1
Molar refractivity
137.5
TPSA
129.16
LogP / Solubility
WLOGP
3.1
MLOGP
2.77
Consensus LogP
1.96
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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![CAS 247257-48-3 2-(1-((2′-(2H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/247257-48-3.gif)
