CAS RN: 168828-89-5
DeacetaMide Linezolid PhthaliMide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS168828-89-5
- Purity/Analytical Methods: >99.0%
168828-89-5 / 2-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
Basic Information
CAS
168828-89-5
Multi CAS
No
Molecular Formula
C22H20FN3O5
Molecular Weight
425.400000
Exact Mass
425.138699
SMILES
C1COCCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CN4C(=O)C5=CC=CC=C5C4=O)F
InChI
InChI=1S/C22H20FN3O5/c23-18-11-14(5-6-19(18)24-7-9-30-10-8-24)25-12-15(31-22(25)29)13-26-20(27)16-3-1-2-4-17(16)21(26)28/h1-6,11,15H,7-10,12-13H2/t15-/m1/s1
InChIKey
FKZUTWSVQLXKQE-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
108.86
TPSA
79.39
LogP / Solubility
WLOGP
2.28
MLOGP
2.04
XLogP3
2
Consensus LogP
2.11
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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