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CAS 2055042-70-9 N-(Azido-PEG4)-Biocytin molecular structure lightbox
CAS RN: 2055042-70-9

N-(Azido-PEG4)-Biocytin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055042-70-9
  • Purity/Analytical Methods: >99.0%
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2055042-70-9 / (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

Standard CAS: 2055042-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055042-70-9
Multi CAS
No
Molecular Formula
C27H47N7O9S
Molecular Weight
645.800000
Exact Mass
645.315597
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)N2
InChI
InChI=1S/C27H47N7O9S/c28-34-30-10-12-41-14-16-43-18-17-42-15-13-40-11-8-24(36)31-20(26(37)38)5-3-4-9-29-23(35)7-2-1-6-22-25-21(19-44-22)32-27(39)33-25/h20-22,25H,1-19H2,(H,29,35)(H,31,36)(H,37,38)(H2,32,33,39)/t20-,21-,22-,25-/m0/s1
InChIKey
PGFHEZMNHBZACD-UEOMBKFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.85
Rotatable bonds
27
H-bond acceptors
10
H-bond donors
5
Molar refractivity
162.29
TPSA
222.31

LogP / Solubility

WLOGP
1.33
MLOGP
1.23
XLogP3
0.3
Consensus LogP
0.95
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.21
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
No
Log Kp (skin permeation)
-5.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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