![CAS 81157-90-6 (R,R)-1,2-Bis[(2-methylphenyl)(phenyl)phosphino]ethane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81157-90-6.gif)
CAS RN: 81157-90-6
(R,R)-1,2-Bis[(2-methylphenyl)(phenyl)phosphino]ethane
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS81157-90-6
- Purity/Analytical Methods: >99.0%
81157-90-6 / (2-methylphenyl)-[2-[(2-methylphenyl)-phenylphosphanyl]ethyl]-phenylphosphane
Basic Information
CAS
81157-90-6
Multi CAS
Yes
Molecular Formula
C28H28P2
Molecular Weight
426.500000
Exact Mass
426.166625
InChI
InChI=1S/C28H28P2/c1-23-13-9-11-19-27(23)29(25-15-5-3-6-16-25)21-22-30(26-17-7-4-8-18-26)28-20-12-10-14-24(28)2/h3-20H,21-22H2,1-2H3
InChIKey
RCMMGTSPHFJVET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
7
Molar refractivity
137.35
TPSA
0.0000
LogP / Solubility
WLOGP
5.87
MLOGP
5.19
XLogP3
6.6
Consensus LogP
5.89
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
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)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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