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CAS 1239662-46-4 (R)-5-(chloromethyl)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)oxazolidin-2-one molecular structure lightbox
CAS RN: 1239662-46-4

(R)-5-(chloromethyl)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)oxazolidin-2-one

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  • Product code: starshine_CAS1239662-46-4
  • Purity/Analytical Methods: >99.0%
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1239662-46-4 / 5-(chloromethyl)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one

Standard CAS: 1239662-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239662-46-4
Multi CAS
No
Molecular Formula
C17H14ClFN6O2
Molecular Weight
388.800000
Exact Mass
388.085080
SMILES
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)CCl)F
InChI
InChI=1S/C17H14ClFN6O2/c1-24-22-16(21-23-24)15-5-2-10(8-20-15)13-4-3-11(6-14(13)19)25-9-12(7-18)27-17(25)26/h2-6,8,12H,7,9H2,1H3
InChIKey
XBEWJWSQISOVRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
95.76
TPSA
86.03

LogP / Solubility

WLOGP
2.64
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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