CAS RN: 2565792-77-8
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2565792-77-8
- Purity/Analytical Methods: >99.0%
2565792-77-8 / 2-[(2R,3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
Basic Information
CAS
2565792-77-8
Multi CAS
No
Molecular Formula
C25H28NO4P
Molecular Weight
437.500000
Exact Mass
437.175595
SMILES
CC(C)(C)[P@]1[C@@H](OC2=CC=CC(=C21)C3=C(C=CC=C3OC)OC)C4=NC(=CC=C4)OC
InChI
InChI=1S/C25H28NO4P/c1-25(2,3)31-23-16(22-18(27-4)12-9-13-19(22)28-5)10-7-14-20(23)30-24(31)17-11-8-15-21(26-17)29-6/h7-15,24H,1-6H3/t24-,31-/m1/s1
InChIKey
OMRMWFIEDFJLAJ-WBBHLRKXSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
125.45
TPSA
49.81
LogP / Solubility
WLOGP
5.77
MLOGP
5.11
XLogP3
4.7
Consensus LogP
5.19
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
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)
-1.29
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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