CAS RN: 26544-23-0
Isodecyl diphenyl phosphite
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS26544-23-0
- Purity/Analytical Methods: >99.0%
26544-23-0 / 8-methylnonyl diphenyl phosphite
Basic Information
CAS
26544-23-0
Multi CAS
No
Molecular Formula
C22H31O3P
Molecular Weight
374.500000
Exact Mass
374.201082
SMILES
CC(C)CCCCCCCOP(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C22H31O3P/c1-20(2)14-8-4-3-5-13-19-23-26(24-21-15-9-6-10-16-21)25-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
InChIKey
ADRNSOYXKABLGT-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid; Dry Powder, Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
109.55
TPSA
27.69
LogP / Solubility
WLOGP
7.38
MLOGP
6.52
XLogP3
7.9
Consensus LogP
7.27
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.78
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
Yes
Log Kp (skin permeation)
0.24
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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