CAS RN: 26401-27-4
isooctyl diphenyl phosphite
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS26401-27-4
- Purity/Analytical Methods: >99.0%
26401-27-4 / 6-methylheptyl diphenyl phosphite
Basic Information
CAS
26401-27-4
Multi CAS
No
Molecular Formula
C20H27O3P
Molecular Weight
346.400000
Exact Mass
346.169782
SMILES
CC(C)CCCCCOP(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C20H27O3P/c1-18(2)12-6-5-11-17-21-24(22-19-13-7-3-8-14-19)23-20-15-9-4-10-16-20/h3-4,7-10,13-16,18H,5-6,11-12,17H2,1-2H3
InChIKey
YEQHNTCMAVPEKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
100.32
TPSA
27.69
LogP / Solubility
WLOGP
6.6
MLOGP
5.83
XLogP3
6.8
Consensus LogP
6.41
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.14
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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