CAS RN: 1778736-18-7
Biotin-PEG4-alcohol
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1778736-18-7
- Purity/Analytical Methods: >99.0%
1778736-18-7 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
Basic Information
CAS
1778736-18-7
Multi CAS
No
Molecular Formula
C18H33N3O6S
Molecular Weight
419.500000
Exact Mass
419.209007
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCO)NC(=O)N2
InChI
InChI=1S/C18H33N3O6S/c22-6-8-26-10-12-27-11-9-25-7-5-19-16(23)4-2-1-3-15-17-14(13-28-15)20-18(24)21-17/h14-15,17,22H,1-13H2,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
InChIKey
ZXIIDTTUJDVFCP-ZOBUZTSGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
4
Molar refractivity
106.51
TPSA
118.15
LogP / Solubility
WLOGP
-0.13
MLOGP
-0.09
XLogP3
-1
Consensus LogP
-0.41
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.2
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)
-5.37
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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