![CAS 1256334-83-4 1,1,1-trifluoro-N-[(11bS)-4-oxido-2,6-di-9-phenanthrenyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-Methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256334-83-4.gif)
CAS RN: 1256334-83-4
1,1,1-trifluoro-N-[(11bS)-4-oxido-2,6-di-9-phenanthrenyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-Methanesulfonamide
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1256334-83-4
- Purity/Analytical Methods: >99.0%
1256334-83-4 / 1,1,1-trifluoro-N-[13-oxo-10,16-di(phenanthren-9-yl)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]methanesulfonamide
Basic Information
CAS
1256334-83-4
Multi CAS
No
Molecular Formula
C49H29F3NO5PS
Molecular Weight
831.800000
Exact Mass
831.145616
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C4=CC5=CC=CC=C5C6=C4OP(=O)(OC7=C6C8=CC=CC=C8C=C7C9=CC1=CC=CC=C1C1=CC=CC=C19)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C49H29F3NO5PS/c50-49(51,52)60(55,56)53-59(54)57-47-43(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)58-59)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42/h1-28H,(H,53,54)
InChIKey
KRQWDWWXNFESLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
234.76
TPSA
81.7
LogP / Solubility
WLOGP
13.93
MLOGP
12.33
XLogP3
14.1
Consensus LogP
13.45
Log S (ESOL)
-14.1
Class (ESOL)
Insoluble
Log S (Ali)
-16.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.09
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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