CAS RN: 96760-44-0
08:0 PE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS96760-44-0
- Purity/Analytical Methods: >99.0%
96760-44-0 / [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate
Basic Information
CAS
96760-44-0
Multi CAS
Yes
Molecular Formula
C21H42NO8P
Molecular Weight
467.500000
Exact Mass
467.264804
InChI
InChI=1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKey
UNACBKDVIYEXSL-LJQANCHMSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
2
Molar refractivity
118.37
TPSA
134.38
LogP / Solubility
WLOGP
4.25
MLOGP
3.78
XLogP3
1.6
Consensus LogP
3.21
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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- Product Code: starshine_CAS96760-69-9
- Purity/Analytical method: >99.0%
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