CAS RN: 440680-87-5
1,17-BISBIOTINYLAMINO-3,6,9,12,15-PENTAOXAHEPTADECANE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS440680-87-5
- Purity/Analytical Methods: >99.0%
440680-87-5 / 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Basic Information
CAS
440680-87-5
Multi CAS
Yes
Molecular Formula
C32H56N6O9S2
Molecular Weight
733.000000
Exact Mass
732.355020
InChI
InChI=1S/C32H56N6O9S2/c39-27(7-3-1-5-25-29-23(21-48-25)35-31(41)37-29)33-9-11-43-13-15-45-17-19-47-20-18-46-16-14-44-12-10-34-28(40)8-4-2-6-26-30-24(22-49-26)36-32(42)38-30/h23-26,29-30H,1-22H2,(H,33,39)(H,34,40)(H2,35,37,41)(H2,36,38,42)/t23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
OZHZGMBTSAUCAR-SUAVODKESA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Fraction Csp3
0.88
Rotatable bonds
28
H-bond acceptors
11
H-bond donors
6
Molar refractivity
188.03
TPSA
186.61
LogP / Solubility
WLOGP
0.75
MLOGP
0.73
XLogP3
-0.8
Consensus LogP
0.23
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble
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)
-6.66
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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