![CAS 2247163-03-5 (2S,3S)-3-(tert-butyl)-4-(2,6-diisopropoxyphenyl)-2-methyl-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB14671089.gif)
CAS RN: 2247163-03-5
(2S,3S)-3-(tert-butyl)-4-(2,6-diisopropoxyphenyl)-2-methyl-2,3-dihydrobenzo[d][1,3]oxaphosphole
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2247163-03-5
- Purity/Analytical Methods: >99.0%
2247163-03-5 / (2S,3S)-3-tert-butyl-4-[2,6-di(propan-2-yloxy)phenyl]-2-methyl-2H-1,3-benzoxaphosphole
Basic Information
CAS
2247163-03-5
Multi CAS
No
Molecular Formula
C24H33O3P
Molecular Weight
400.500000
Exact Mass
400.216732
SMILES
C[C@H]1OC2=CC=CC(=C2[P@@]1C(C)(C)C)C3=C(C=CC=C3OC(C)C)OC(C)C
InChI
InChI=1S/C24H33O3P/c1-15(2)25-19-12-10-13-20(26-16(3)4)22(19)18-11-9-14-21-23(18)28(17(5)27-21)24(6,7)8/h9-17H,1-8H3/t17-,28+/m0/s1
InChIKey
VWLRYNSHMYBZIB-YMGMXPECSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
119.8
TPSA
27.69
LogP / Solubility
WLOGP
6.57
MLOGP
5.81
XLogP3
5.9
Consensus LogP
6.09
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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)
-0.5
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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