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CAS 1808990-66-0 Biotin-PEG6-Maleimide molecular structure lightbox
CAS RN: 1808990-66-0

Biotin-PEG6-Maleimide

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 10mg In stock Inquiry
Batchno.20260409 50mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260517 10mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260329 50mg In stock Shanghai Inquiry
  • Product code: ICTB5563
  • Purity/Analytical Methods: >96.0%(HPLC)
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1808990-66-0 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Standard CAS: 1808990-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1808990-66-0
Multi CAS
No
Molecular Formula
C31H51N5O11S
Molecular Weight
701.800000
Exact Mass
701.330579
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2
InChI
InChI=1S/C31H51N5O11S/c37-26(4-2-1-3-25-30-24(23-48-25)34-31(41)35-30)32-8-11-42-13-15-44-17-19-46-21-22-47-20-18-45-16-14-43-12-9-33-27(38)7-10-36-28(39)5-6-29(36)40/h5-6,24-25,30H,1-4,7-23H2,(H,32,37)(H,33,38)(H2,34,35,41)/t24-,25-,30-/m0/s1
InChIKey
ILVNKONXZBFCPD-QRQMUESOSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.77
Rotatable bonds
29
H-bond acceptors
12
H-bond donors
4
Molar refractivity
175.37
TPSA
192.09

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.5
XLogP3
-2.3
Consensus LogP
-1.15
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.17
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)
-7.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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