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CAS 1374658-86-2 Biotin-PEG3-(CH2)3-NH2 molecular structure lightbox
CAS RN: 1374658-86-2

Biotin-PEG3-(CH2)3-NH2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1374658-86-2
  • Purity/Analytical Methods: >99.0%
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1374658-86-2 / 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide

Standard CAS: 1374658-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374658-86-2
Multi CAS
No
Molecular Formula
C20H38N4O5S
Molecular Weight
446.600000
Exact Mass
446.256292
SMILES
C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)NCCCOCCOCCOCCCN)NC(=O)N2
InChI
InChI=1S/C20H38N4O5S/c21-7-3-9-27-11-13-29-14-12-28-10-4-8-22-18(25)6-2-1-5-17-19-16(15-30-17)23-20(26)24-19/h16-17,19H,1-15,21H2,(H,22,25)(H2,23,24,26)/t16-,17-,19-/m0/s1
InChIKey
XNGTVIOREZIKAE-LNLFQRSKSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.9
Rotatable bonds
18
H-bond acceptors
7
H-bond donors
4
Molar refractivity
117.71
TPSA
123.94

LogP / Solubility

WLOGP
0.62
MLOGP
0.57
XLogP3
-0.6
Consensus LogP
0.2
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-5.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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