![CAS 913829-88-6 (S)-(-)-7-[4(S)-(Benzyl)oxazol-2-yl]-7-diphenylphosphino-2,23,3tetrahydro-1,1′-spiroiindane, min. 97% (Sa,S)-Ph-Bn-SIPHOX molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/913829-88-6.gif)
CAS RN: 913829-88-6
(S)-(-)-7-[4(S)-(Benzyl)oxazol-2-yl]-7-diphenylphosphino-2,23,3tetrahydro-1,1′-spiroiindane, min. 97% (Sa,S)-Ph-Bn-SIPHOX
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS913829-88-6
- Purity/Analytical Methods: >99.0%
913829-88-6 / [(3S)-4-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-diphenylphosphane
Basic Information
CAS
913829-88-6
Multi CAS
Yes
Molecular Formula
C39H34NOP
Molecular Weight
563.700000
Exact Mass
563.237802
InChI
InChI=1S/C39H34NOP/c1-4-12-28(13-5-1)26-31-27-41-38(40-31)34-20-10-14-29-22-24-39(36(29)34)25-23-30-15-11-21-35(37(30)39)42(32-16-6-2-7-17-32)33-18-8-3-9-19-33/h1-21,31H,22-27H2/t31-,39-/m0/s1
InChIKey
WDIPXXMCRPGMIB-XSEQESSCSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
30
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
175.43
TPSA
21.59
LogP / Solubility
WLOGP
7.01
MLOGP
6.21
XLogP3
9
Consensus LogP
7.41
Log S (ESOL)
-7.88
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.18
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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![CAS 913829-90-0 Oxazole,2-[(1S)-7′-[bis(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobi[1H-inden]-7-yl]-4,5-dihydro-4-(phenylmethyl)-,(4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/913829-90-0.gif)
