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CAS 194920-57-5 Biotin-DADOO molecular structure lightbox
CAS RN: 194920-57-5

Biotin-DADOO

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Batchno.20250612 100mg Out of stock Inquiry
Batchno.20250222 250mg Out of stock Inquiry
  • Product code: starshine_CAS194920-57-5
  • Purity/Analytical Methods: >99.0%
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194920-57-5 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid

Standard CAS: 194920-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194920-57-5
Multi CAS
No
Molecular Formula
C18H31F3N4O6S
Molecular Weight
488.500000
Exact Mass
488.191640
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C16H30N4O4S.C2HF3O2/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15;3-2(4,5)1(6)7/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22);(H,6,7)/t12-,13-,15-;/m0./s1
InChIKey
SJXUUAFYSXSFNA-HZPCBCDKSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
5
Molar refractivity
111.35
TPSA
152.01

LogP / Solubility

WLOGP
0.45
MLOGP
0.43
XLogP3
0.45
Consensus LogP
0.44
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

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)
-5.38

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
4

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