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CAS RN: 73892-45-2
PYRIDINE, 2,6-BIS[(DIPHENYLPHOSPHINO)METHYL]-
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- Product code: starshine_CAS73892-45-2
- Purity/Analytical Methods: >99.0%
73892-45-2 / [6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl-diphenylphosphane
Basic Information
CAS
73892-45-2
Multi CAS
No
Molecular Formula
C31H27NP2
Molecular Weight
475.500000
Exact Mass
475.161874
InChI
InChI=1S/C31H27NP2/c1-5-16-28(17-6-1)33(29-18-7-2-8-19-29)24-26-14-13-15-27(32-26)25-34(30-20-9-3-10-21-30)31-22-11-4-12-23-31/h1-23H,24-25H2
InChIKey
DTLGEJJDCXCJPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
30
Fraction Csp3
0.06
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
149.79
TPSA
12.89
LogP / Solubility
WLOGP
6.35
MLOGP
5.62
XLogP3
6.2
Consensus LogP
6.06
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
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)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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