Chemoinformaics analysis of Methyl pyruvate


Molecular Weight 102.089 nRot 1
Heavy Atom Molecular Weight 96.041 nRig 2
Exact Molecular Weight 102.032 nRing 0
Solubility: LogS 0.389 nHRing 0
Solubility: LogP -0.084 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 13.0868
nHD 0 BPOL 9.49124
QED 0.338
Synth 2.269
Natural Product Likeliness 0.589
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.384
MDCK 0.0000876
BBB 0.985
PPB 0.245237
VDSS 0.388
FU 0.707083
CYP1A2-inh 0.538
CYP1A2-sub 0.832
CYP2c19-inh 0.186
CYP2c19-sub 0.665
CYP2c9-inh 0.016
CYP2c9-sub 0.315
CYP2d6-inh 0.008
CYP2d6-sub 0.367
CYP3a4-inh 0.007
CYP3a4-sub 0.291
CL 6.725
T12 0.834
hERG 0.009
Ames 0.325
ROA 0.033
SkinSen 0.843
Carcinogencity 0.027
EI 0.989
Respiratory 0.287
NR-Aromatase 0.016
Antiviral No
Prediction 0.979309