![CAS 1945966-28-8 (11bS)-2,6-Bis(4-chlorophenyl)-4-hydroxydinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepine 4-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1945966-28-8.gif)
CAS RN: 1945966-28-8
(11bS)-2,6-Bis(4-chlorophenyl)-4-hydroxydinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepine 4-oxide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1945966-28-8
- Purity/Analytical Methods: >99.0%
1945966-28-8 / 10,16-bis(4-chlorophenyl)-13-hydroxy-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-decaene 13-oxide
Basic Information
CAS
1945966-28-8
Multi CAS
No
Molecular Formula
C32H19Cl2O4P
Molecular Weight
569.400000
Exact Mass
568.039802
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC=C(C=C6)Cl)OP(=O)(O3)O)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C32H19Cl2O4P/c33-23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(34)16-12-20)32(30)38-39(35,36)37-31(27)29/h1-18H,(H,35,36)
InChIKey
WHRXFMNUFLRKPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
32
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
158.86
TPSA
55.76
LogP / Solubility
WLOGP
10.17
MLOGP
9
XLogP3
9.3
Consensus LogP
9.49
Log S (ESOL)
-10.25
Class (ESOL)
Insoluble
Log S (Ali)
-11.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.04
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)
1.03
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
6
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