CAS RN: 18822-50-9
Tris(triphenylsiloxy)vanadium oxide
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS18822-50-9
- Purity/Analytical Methods: >99.0%
18822-50-9 / tris(hydroxy(triphenyl)silane);oxovanadium
Basic Information
CAS
18822-50-9
Multi CAS
No
Molecular Formula
C54H48O4Si3V
Molecular Weight
896.100000
Exact Mass
895.229997
SMILES
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O.C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O.C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O.O=[V]
InChI
InChI=1S/3C18H16OSi.O.V/c3*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15,19H;;
InChIKey
NTKZUWDMQWHMBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
54
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
259.29
TPSA
77.76
LogP / Solubility
WLOGP
4.82
MLOGP
4.32
XLogP3
4.82
Consensus LogP
4.65
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-10.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.77
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
7
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