CAS RN: 80584-86-7
Poly(dipropyleneglycol)phenyl phosphite
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS80584-86-7
- Purity/Analytical Methods: >99.0%
80584-86-7 / 1-(2-diphenoxyphosphanyloxypropoxy)propan-2-yl 1-[2-[1-[2-[1-[2-[1-[2-[1-[2-[1-(2-diphenoxyphosphanyloxypropoxy)propan-2-yloxy-phenoxyphosphanyl]oxypropoxy]propan-2-yloxy-phenoxyphosphanyl]oxypropoxy]propan-2-yloxy-phenoxyphosphanyl]oxypropoxy]propan-2-yloxy-phenoxyphosphanyl]oxypropoxy]propan-2-yloxy-phenoxyphosphanyl]oxypropoxy]propan-2-yl phenyl phosphite
Basic Information
CAS
80584-86-7
Multi CAS
Yes
Molecular Formula
C102H134O31P8
Molecular Weight
2103.900000
Exact Mass
2103.684358
InChI
InChI=1S/C102H134O31P8/c1-79(110-134(124-93-45-25-15-26-46-93)112-81(3)67-104-69-83(5)114-136(126-95-49-29-17-30-50-95)116-85(7)71-106-73-87(9)118-138(128-97-53-33-19-34-54-97)120-89(11)75-108-77-91(13)122-140(130-99-57-37-21-38-58-99)131-100-59-39-22-40-60-100)65-103-66-80(2)111-135(125-94-47-27-16-28-48-94)113-82(4)68-105-70-84(6)115-137(127-96-51-31-18-32-52-96)117-86(8)72-107-74-88(10)119-139(129-98-55-35-20-36-56-98)121-90(12)76-109-78-92(14)123-141(132-101-61-41-23-42-62-101)133-102-63-43-24-44-64-102/h15-64,79-92H,65-78H2,1-14H3
InChIKey
SLTPOEHKGGIZLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
141
Aromatic heavy atom count
60
Fraction Csp3
0.41
Rotatable bonds
76
H-bond acceptors
31
Molar refractivity
549.45
TPSA
286.13
LogP / Solubility
WLOGP
27.38
MLOGP
24.32
XLogP3
22.2
Consensus LogP
24.63
Log S (ESOL)
-25.43
Class (ESOL)
Insoluble
Log S (Ali)
-36.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-45.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.89
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
10
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