![CAS 885701-78-0 4H-Diindeno[7,1-cd:1′,7′-ef]phosphocin,5,6,10,11,12,13-hexahydro-5-phenyl-, (11aS)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885701-78-0.gif)
CAS RN: 885701-78-0
4H-Diindeno[7,1-cd:1′,7′-ef]phosphocin,5,6,10,11,12,13-hexahydro-5-phenyl-, (11aS)- (9CI)
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS885701-78-0
- Purity/Analytical Methods: >99.0%
885701-78-0 / 10-phenyl-10-phosphapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene
Basic Information
CAS
885701-78-0
Multi CAS
Yes
Molecular Formula
C25H23P
Molecular Weight
354.400000
Exact Mass
354.153738
InChI
InChI=1S/C25H23P/c1-2-6-17(7-3-1)22-14-19-9-5-11-21-16-26-15-20-10-4-8-18-12-13-25(22,23(18)20)24(19)21/h1-9,11-12,22,26H,10,13-16H2
InChIKey
WNSOXOMTYBAEBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
1
Molar refractivity
110.71
TPSA
0.0000
LogP / Solubility
WLOGP
5.69
MLOGP
5.02
XLogP3
5.4
Consensus LogP
5.37
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
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)
-0.84
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
5
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