![CAS 2351219-90-2 (R)-3-(tert-butyl)-4-(3,5-diisopropyl-2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB74671096.gif)
CAS RN: 2351219-90-2
(R)-3-(tert-butyl)-4-(3,5-diisopropyl-2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2351219-90-2
- Purity/Analytical Methods: >99.0%
2351219-90-2 / 3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole
Basic Information
CAS
2351219-90-2
Multi CAS
No
Molecular Formula
C25H35O3P
Molecular Weight
414.500000
Exact Mass
414.232382
SMILES
CC(C)C1=CC(=C(C(=C1OC)C2=C3C(=CC=C2)OCP3C(C)(C)C)OC)C(C)C
InChI
InChI=1S/C25H35O3P/c1-15(2)18-13-19(16(3)4)23(27-9)21(22(18)26-8)17-11-10-12-20-24(17)29(14-28-20)25(5,6)7/h10-13,15-16H,14H2,1-9H3
InChIKey
OOHKUWRYRFUFIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
124.96
TPSA
27.69
LogP / Solubility
WLOGP
6.87
MLOGP
6.07
XLogP3
6.1
Consensus LogP
6.35
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
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)
-0.37
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
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