![CAS 1361055-04-0 “5-[(11aR)-10,11,12,13-tetrahydrodiindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-yl]-5H-Dibenz[b,f]azepine” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1361055-04-0(2).gif)
CAS RN: 1361055-04-0
“5-[(11aR)-10,11,12,13-tetrahydrodiindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-yl]-5H-Dibenz[b,f]azepine”
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1361055-04-0
- Purity/Analytical Methods: >99.0%
1361055-04-0 / 11-(4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl)benzo[b][1]benzazepine
Basic Information
CAS
1361055-04-0
Multi CAS
No
Molecular Formula
C31H24NO2P
Molecular Weight
473.500000
Exact Mass
473.154466
SMILES
C1CC23CCC4=C2C(=CC=C4)OP(OC5=CC=CC1=C35)N6C7=CC=CC=C7C=CC8=CC=CC=C86
InChI
InChI=1S/C31H24NO2P/c1-3-11-25-21(7-1)15-16-22-8-2-4-12-26(22)32(25)35-33-27-13-5-9-23-17-19-31(29(23)27)20-18-24-10-6-14-28(34-35)30(24)31/h1-16H,17-20H2
InChIKey
DWSOPRPHECDVRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
142.43
TPSA
21.7
LogP / Solubility
WLOGP
8.19
MLOGP
7.24
XLogP3
8.7
Consensus LogP
8.04
Log S (ESOL)
-8.37
Class (ESOL)
Insoluble
Log S (Ali)
-9.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 1361055-07-3 5-(4,5,6,7-Tetrahydrodiindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-12-yl)-5H-dibenzo[b,f]azepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1361055-07-3.gif)
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