CAS RN: 2032788-37-5
Desthiobiotin-PEG4-DBCO
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2032788-37-5
- Purity/Analytical Methods: >99.0%
2032788-37-5 / N-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
Basic Information
CAS
2032788-37-5
Multi CAS
No
Molecular Formula
C39H53N5O8
Molecular Weight
719.900000
Exact Mass
719.389414
SMILES
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C39H53N5O8/c1-30-34(43-39(48)42-30)12-3-2-4-14-36(45)41-20-22-50-24-26-52-28-27-51-25-23-49-21-18-37(46)40-19-17-38(47)44-29-33-11-6-5-9-31(33)15-16-32-10-7-8-13-35(32)44/h5-11,13,30,34H,2-4,12,14,17-29H2,1H3,(H,40,46)(H,41,45)(H2,42,43,48)/t30-,34+/m0/s1
InChIKey
RLLRLVMWDMAIJT-BFGHFXMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
24
H-bond acceptors
8
H-bond donors
4
Molar refractivity
196.59
TPSA
156.56
LogP / Solubility
WLOGP
3.03
MLOGP
2.73
XLogP3
1.7
Consensus LogP
2.49
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.96
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
5.5
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