Chemoinformaics analysis of 3-amino-2-oxazolidinone


Molecular Weight 102.093 nRot 0
Heavy Atom Molecular Weight 96.045 nRig 6
Exact Molecular Weight 102.043 nRing 1
Solubility: LogS 0.836 nHRing 1
Solubility: LogP -0.8 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 1
No. of Carbon atom 3 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 12.8148
nHD 1 BPOL 8.62324
QED 0.325
Synth 3.287
Natural Product Likeliness -1.037
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.38
MDCK 0.0010043
BBB 0.952
PPB 0.0842616
VDSS 0.857
FU 0.799043
CYP1A2-inh 0.323
CYP1A2-sub 0.471
CYP2c19-inh 0.04
CYP2c19-sub 0.796
CYP2c9-inh 0.013
CYP2c9-sub 0.302
CYP2d6-inh 0.008
CYP2d6-sub 0.208
CYP3a4-inh 0.008
CYP3a4-sub 0.182
CL 4.675
T12 0.897
hERG 0.028
Ames 0.981
ROA 0.318
SkinSen 0.624
Carcinogencity 0.955
EI 0.878
Respiratory 0.085
NR-Aromatase 0.016
Antiviral No
Prediction 0.983667