Chemoinformaics analysis of 2-Methyl (1, 3, 4) oxadiazole


Molecular Weight 453.344 nRot 4
Heavy Atom Molecular Weight 432.176 nRig 27
Exact Molecular Weight 452.096 nRing 5
Solubility: LogS -4.336 nHRing 3
Solubility: LogP 4.263 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 6 No. of Arom Atom 20
No. of Oxygen atom 1 No. of Arom Bond 21
nHA 7 APOL 59.5247
nHD 0 BPOL 28.7433
QED 0.457
Synth 2.632
Natural Product Likeliness -1.507
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.586
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.749
MDCK 0.0000247
BBB 0.98
PPB 0.955588
VDSS 3.149
FU 0.0552756
CYP1A2-inh 0.52
CYP1A2-sub 0.803
CYP2c19-inh 0.952
CYP2c19-sub 0.713
CYP2c9-inh 0.907
CYP2c9-sub 0.363
CYP2d6-inh 0.891
CYP2d6-sub 0.876
CYP3a4-inh 0.831
CYP3a4-sub 0.661
CL 7.857
T12 0.022
hERG 0.828
Ames 0.026
ROA 0.939
SkinSen 0.141
Carcinogencity 0.756
EI 0.015
Respiratory 0.945
NR-Aromatase 0.055
Antiviral Yes
Prediction 0.760437