CAS RN: 2241685-22-1
DADPS Biotin Alykne
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2241685-22-1
- Purity/Analytical Methods: >99.0%
2241685-22-1 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[[2-methyl-2-[pent-4-ynoxy(diphenyl)silyl]oxypropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Basic Information
CAS
2241685-22-1
Multi CAS
No
Molecular Formula
C42H62N4O9SSi
Molecular Weight
827.100000
Exact Mass
826.400677
SMILES
CC(C)(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)OCCCC#C
InChI
InChI=1S/C42H62N4O9SSi/c1-4-5-14-23-54-57(34-15-8-6-9-16-34,35-17-10-7-11-18-35)55-42(2,3)33-44-39(48)21-24-50-26-28-52-30-31-53-29-27-51-25-22-43-38(47)20-13-12-19-37-40-36(32-56-37)45-41(49)46-40/h1,6-11,15-18,36-37,40H,5,12-14,19-33H2,2-3H3,(H,43,47)(H,44,48)(H2,45,46,49)/t36-,37-,40-/m0/s1
InChIKey
DJUQDDBYPFLTPN-HKGQQODZSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
30
H-bond acceptors
10
H-bond donors
4
Molar refractivity
224.96
TPSA
154.71
LogP / Solubility
WLOGP
2.88
MLOGP
2.61
XLogP3
2.88
Consensus LogP
2.79
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.72
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
6
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