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CAS 1835759-81-3 Biotin-PEG4-Methyltetrazine molecular structure lightbox
CAS RN: 1835759-81-3

Biotin-PEG4-Methyltetrazine

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250922 10mg In stock Shanghai Inquiry
Batchno.20251006 1mg In stock Shanghai Inquiry
Batchno.20250728 1mg / 5mg Out of stock 5-7 business days Inquiry
Batchno.20260108 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1835759-81-3
  • Purity/Analytical Methods: >99.0%
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1835759-81-3 / 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Standard CAS: 1835759-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1835759-81-3
Multi CAS
No
Molecular Formula
C27H39N7O6S
Molecular Weight
589.700000
Exact Mass
589.268253
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)CCCC[C@@H]3[C@H]4[C@@H](CS3)NC(=O)N4
InChI
InChI=1S/C27H39N7O6S/c1-19-31-33-26(34-32-19)20-6-8-21(9-7-20)40-17-16-39-15-14-38-13-12-37-11-10-28-24(35)5-3-2-4-23-25-22(18-41-23)29-27(36)30-25/h6-9,22-23,25H,2-5,10-18H2,1H3,(H,28,35)(H2,29,30,36)/t22-,23-,25-/m0/s1
InChIKey
FTGDGKKLLGMCLG-LSQMVHIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.63
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
3
Molar refractivity
152.71
TPSA
158.71

LogP / Solubility

WLOGP
1.51
MLOGP
1.38
XLogP3
0.1
Consensus LogP
1
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.03
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)
-5.24

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
6

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