![CAS 218460-00-5 (S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-4,5-dihydro-oxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/218460-00-5.gif)
CAS RN: 218460-00-5
(S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-4,5-dihydro-oxazole
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS218460-00-5
- Purity/Analytical Methods: >99.0%
218460-00-5 / [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2-methylphenyl)phosphane
Basic Information
CAS
218460-00-5
Multi CAS
No
Molecular Formula
C27H30NOP
Molecular Weight
415.500000
Exact Mass
415.206502
SMILES
CC1=CC=CC=C1P(C2=CC=CC=C2C)C3=CC=CC=C3C4=N[C@H](CO4)C(C)(C)C
InChI
InChI=1S/C27H30NOP/c1-19-12-6-9-15-22(19)30(23-16-10-7-13-20(23)2)24-17-11-8-14-21(24)26-28-25(18-29-26)27(3,4)5/h6-17,25H,18H2,1-5H3/t25-/m1/s1
InChIKey
PWDWTBOBIGNWSX-RUZDIDTESA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
130.35
TPSA
21.59
LogP / Solubility
WLOGP
5.25
MLOGP
4.65
XLogP3
6.6
Consensus LogP
5.5
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.52
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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