![CAS 253585-83-0 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253585-83-0.gif)
CAS RN: 253585-83-0
1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime)
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- Product code: starshine_CAS253585-83-0
- Purity/Analytical Methods: >99.0%
253585-83-0 / [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
Basic Information
CAS
253585-83-0
Multi CAS
No
Molecular Formula
C27H27NO3S
Molecular Weight
445.600000
Exact Mass
445.171165
SMILES
CCCCCCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
InChIKey
LOCXTTRLSIDGPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
11
H-bond acceptors
5
Molar refractivity
129.39
TPSA
55.73
LogP / Solubility
WLOGP
7.2
MLOGP
6.37
XLogP3
7.8
Consensus LogP
7.12
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.86
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)
-0.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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