CAS RN: 1402795-92-9
Azido-Mono-aMide-DOTA-tris(t-butyl ester)
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1402795-92-9
- Purity/Analytical Methods: >99.0%
1402795-92-9 / tert-butyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Basic Information
CAS
1402795-92-9
Multi CAS
No
Molecular Formula
C31H58N8O7
Molecular Weight
654.800000
Exact Mass
654.442846
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCCN=[N+]=[N-]
InChI
InChI=1S/C31H58N8O7/c1-29(2,3)44-26(41)22-37-15-13-36(21-25(40)33-11-10-12-34-35-32)14-16-38(23-27(42)45-30(4,5)6)18-20-39(19-17-37)24-28(43)46-31(7,8)9/h10-24H2,1-9H3,(H,33,40)
InChIKey
QCIDPVZTCWQMOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
0.87
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
1
Molar refractivity
174.93
TPSA
169.72
LogP / Solubility
WLOGP
2.05
MLOGP
1.86
XLogP3
3.5
Consensus LogP
2.47
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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