CAS RN: 2565792-63-2
1,3-Benzoxaphosphole, 3-(1,1-dimethylethyl)-2,3-dihydro-4-(2-methoxyphenyl)-2-(1-methylethyl)-, (2R,3R)-
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- Product code: starshine_CAS2565792-63-2
- Purity/Analytical Methods: >99.0%
2565792-63-2 / (2R,3R)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
Basic Information
CAS
2565792-63-2
Multi CAS
No
Molecular Formula
C21H27O2P
Molecular Weight
342.400000
Exact Mass
342.174867
SMILES
CC(C)[C@@H]1OC2=CC=CC(=C2[P@]1C(C)(C)C)C3=CC=CC=C3OC
InChI
InChI=1S/C21H27O2P/c1-14(2)20-23-18-13-9-11-16(19(18)24(20)21(3,4)5)15-10-7-8-12-17(15)22-6/h7-14,20H,1-6H3/t20-,24-/m1/s1
InChIKey
AXYSTPMEONMQAD-HYBUGGRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
103.99
TPSA
18.46
LogP / Solubility
WLOGP
5.64
MLOGP
4.98
XLogP3
5.3
Consensus LogP
5.31
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
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
No
Log Kp (skin permeation)
-0.8
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
3.5
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