Chemoinformaics analysis of 2,3,4-Trimethyl-5-phenyloxazolidine


Molecular Weight 191.274 nRot 1
Heavy Atom Molecular Weight 174.138 nRig 11
Exact Molecular Weight 191.131 nRing 2
Solubility: LogS -1.961 nHRing 1
Solubility: LogP 2.187 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 33.2775
nHD 0 BPOL 20.5005
QED 0.676
Synth 3.438
Natural Product Likeliness 1.08
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.179
HIA 0.004
CACO-2 -4.592
MDCK 0.0000288
BBB 0.876
PPB 0.264235
VDSS 5.065
FU 0.571035
CYP1A2-inh 0.141
CYP1A2-sub 0.463
CYP2c19-inh 0.046
CYP2c19-sub 0.946
CYP2c9-inh 0.017
CYP2c9-sub 0.474
CYP2d6-inh 0.491
CYP2d6-sub 0.886
CYP3a4-inh 0.012
CYP3a4-sub 0.729
CL 11.388
T12 0.512
hERG 0.053
Ames 0.344
ROA 0.948
SkinSen 0.048
Carcinogencity 0.156
EI 0.012
Respiratory 0.896
NR-Aromatase 0.002
Antiviral No
Prediction 0.63385