CAS RN: 289714-02-9
Biotin-peg3-alcohol
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7 package records1 with current stock2 grade groups
- Product code: starshine_CAS289714-02-9
- Purity/Analytical Methods: >99.0%
289714-02-9 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pentanamide
Basic Information
CAS
289714-02-9
Multi CAS
Yes
Molecular Formula
C16H29N3O5S
Molecular Weight
375.500000
Exact Mass
375.182792
InChI
InChI=1S/C16H29N3O5S/c20-6-8-24-10-9-23-7-5-17-14(21)4-2-1-3-13-15-12(11-25-13)18-16(22)19-15/h12-13,15,20H,1-11H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
InChIKey
JMPJDHGWKSPEEE-YDHLFZDLSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.88
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
4
Molar refractivity
95.69
TPSA
108.92
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.11
XLogP3
-0.9
Consensus LogP
-0.39
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-5.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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