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CAS 2183440-30-2 (4E)-TCO-PEG4-biotin molecular structure lightbox
CAS RN: 2183440-30-2

(4E)-TCO-PEG4-biotin

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251211 100mg In stock Shanghai Inquiry
Batchno.20250917 10mg In stock Shanghai Inquiry
Batchno.20250828 25mg In stock Shanghai Inquiry
Batchno.20260301 50mg In stock Shanghai Inquiry
Batchno.20260107 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2183440-30-2
  • Purity/Analytical Methods: >99.0%
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2183440-30-2 / [(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

Standard CAS: 2183440-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2183440-30-2
Multi CAS
No
Molecular Formula
C29H50N4O8S
Molecular Weight
614.800000
Exact Mass
614.334936
SMILES
C1C/C=C\CCC(C1)OC(=O)NCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C29H50N4O8S/c34-26(11-7-6-10-25-27-24(22-42-25)32-28(35)33-27)30-12-14-37-16-18-39-20-21-40-19-17-38-15-13-31-29(36)41-23-8-4-2-1-3-5-9-23/h1-2,23-25,27H,3-22H2,(H,30,34)(H,31,36)(H2,32,33,35)/b2-1-/t23?,24-,25-,27-/m0/s1
InChIKey
OADGBCNDNVFPDA-MSCWDKBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.83
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
4
Molar refractivity
160.74
TPSA
145.48

LogP / Solubility

WLOGP
2.51
MLOGP
2.26
XLogP3
1.5
Consensus LogP
2.09
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.69

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
6

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