Chemoinformaics analysis of 2-OXAZOLIDINETHIONE, 5-ETHYL-5-METHYL-, (S)-


Molecular Weight 145.227 nRot 1
Heavy Atom Molecular Weight 134.139 nRig 6
Exact Molecular Weight 145.056 nRing 1
Solubility: LogS -1.453 nHRing 1
Solubility: LogP 1.865 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 22.1567
nHD 1 BPOL 14.5713
QED 0.557
Synth 4.325
Natural Product Likeliness 1.535
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.018
CACO-2 -4.357
MDCK 0.0000468
BBB 0.972
PPB 0.477208
VDSS 1.228
FU 0.621134
CYP1A2-inh 0.394
CYP1A2-sub 0.762
CYP2c19-inh 0.562
CYP2c19-sub 0.862
CYP2c9-inh 0.135
CYP2c9-sub 0.212
CYP2d6-inh 0.056
CYP2d6-sub 0.295
CYP3a4-inh 0.391
CYP3a4-sub 0.255
CL 8.21
T12 0.699
hERG 0.016
Ames 0.041
ROA 0.878
SkinSen 0.404
Carcinogencity 0.903
EI 0.317
Respiratory 0.674
NR-Aromatase 0.062
Antiviral No
Prediction 0.937458