CAS RN: 525573-22-2
Biotin-PEG3-Maleimide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: ICTB5750
- Purity/Analytical Methods: >90.0%(HPLC)
525573-22-2 / N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
Basic Information
CAS
525573-22-2
Multi CAS
Yes
Molecular Formula
C27H43N5O8S
Molecular Weight
597.700000
Exact Mass
597.283235
InChI
InChI=1S/C27H43N5O8S/c33-22(6-2-1-5-21-26-20(19-41-21)30-27(37)31-26)28-10-3-13-38-15-17-40-18-16-39-14-4-11-29-23(34)9-12-32-24(35)7-8-25(32)36/h7-8,20-21,26H,1-6,9-19H2,(H,28,33)(H,29,34)(H2,30,31,37)/t20-,21-,26-/m0/s1
InChIKey
QCEXTKIIGXBNCN-WOVHNISZSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Fraction Csp3
0.74
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
4
Molar refractivity
152.14
TPSA
164.4
LogP / Solubility
WLOGP
0.09
MLOGP
0.13
XLogP3
-1.1
Consensus LogP
-0.29
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.3
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
