CAS RN: 26544-22-9
diisooctyl phenyl phosphite
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS26544-22-9
- Purity/Analytical Methods: >99.0%
26544-22-9 / bis(6-methylheptyl) phenyl phosphite
Basic Information
CAS
26544-22-9
Multi CAS
No
Molecular Formula
C22H39O3P
Molecular Weight
382.500000
Exact Mass
382.263682
SMILES
CC(C)CCCCCOP(OCCCCCC(C)C)OC1=CC=CC=C1
InChI
InChI=1S/C22H39O3P/c1-20(2)14-8-6-12-18-23-26(25-22-16-10-5-11-17-22)24-19-13-7-9-15-21(3)4/h5,10-11,16-17,20-21H,6-9,12-15,18-19H2,1-4H3
InChIKey
GPKQLHLOONCFDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
16
H-bond acceptors
3
Molar refractivity
112.51
TPSA
27.69
LogP / Solubility
WLOGP
7.76
MLOGP
6.85
XLogP3
8.1
Consensus LogP
7.57
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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