![CAS 934201-93-1 R-4-oxide-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/934201-93-1.gif)
CAS RN: 934201-93-1
R-4-oxide-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS934201-93-1
- Purity/Analytical Methods: >99.0%
934201-93-1 / 13-hydroxy-10,16-di(phenanthren-9-yl)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
Basic Information
CAS
934201-93-1
Multi CAS
Yes
Molecular Formula
C48H37O4P
Molecular Weight
708.800000
Exact Mass
708.242947
InChI
InChI=1S/C48H37O4P/c49-53(50)51-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)52-53)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42/h1-2,5-6,9-14,17-18,21-28H,3-4,7-8,15-16,19-20H2,(H,49,50)
InChIKey
WNNJRQZVAIOFGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
40
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
217.14
TPSA
55.76
LogP / Solubility
WLOGP
12.93
MLOGP
11.44
XLogP3
13.3
Consensus LogP
12.56
Log S (ESOL)
-12.81
Class (ESOL)
Insoluble
Log S (Ali)
-14.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.24
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.14
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
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