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CAS 446061-19-4 penta-t-butyl ((S)-2-(4-aminobenzyl)-1,4,7,10-tetraazacyclododecane-N,N’,N”,N”’-tetraacetic acid) molecular structure lightbox
CAS RN: 446061-19-4

penta-t-butyl ((S)-2-(4-aminobenzyl)-1,4,7,10-tetraazacyclododecane-N,N’,N”,N”’-tetraacetic acid)

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260119 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS446061-19-4
  • Purity/Analytical Methods: >99.0%
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446061-19-4 / tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 446061-19-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
446061-19-4
Multi CAS
Yes
Molecular Formula
C39H67N5O8
Molecular Weight
734.000000
Exact Mass
733.498964
InChI
InChI=1S/C39H67N5O8/c1-36(2,3)49-32(45)25-41-17-18-42(26-33(46)50-37(4,5)6)21-22-44(28-35(48)52-39(10,11)12)31(23-29-13-15-30(40)16-14-29)24-43(20-19-41)27-34(47)51-38(7,8)9/h13-16,31H,17-28,40H2,1-12H3/t31-/m0/s1
InChIKey
VKRXEQDSGLUSBS-HKBQPEDESA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
1
Molar refractivity
202.62
TPSA
144.18

LogP / Solubility

WLOGP
3.77
MLOGP
3.38
XLogP3
5.1
Consensus LogP
4.08
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
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
Yes
Log Kp (skin permeation)
-4.52

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
6

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