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CAS 10406-89-0 D-biotin-d-sulfoxide molecular structure lightbox
CAS RN: 10406-89-0

D-biotin-d-sulfoxide

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  • Product code: starshine_CAS10406-89-0
  • Purity/Analytical Methods: >99.0%
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10406-89-0 / 5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

biotin sulfoxide | (-)-Biotin sulfoxide | Biotin L-sulfoxide

Standard CAS: 10406-89-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10406-89-0
Multi CAS
Yes
Molecular Formula
C10H16N2O4S
Molecular Weight
260.310000
Exact Mass
260.083078
SMILES
C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1
InChIKey
KCSKCIQYNAOBNQ-YBSFLMRUSA-N
Synonyms
biotin sulfoxide (-)-Biotin sulfoxide Biotin L-sulfoxide biotin S-oxide Biotin, L-S-oxide

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
62.14
TPSA
95.5

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.16
XLogP3
-1.3
Consensus LogP
-0.55
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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