Chemoinformaics analysis of Methyl ethyl ketone


Molecular Weight 72.107 nRot 1
Heavy Atom Molecular Weight 64.043 nRig 1
Exact Molecular Weight 72.0575 nRing 0
Solubility: LogS -2.734 nHRing 0
Solubility: LogP 3.641 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 5 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 1 No. of Arom Bond 0
nHA 1 APOL 12.8163
nHD 0 BPOL 8.89366
QED 0.444
Synth 2.155
Natural Product Likeliness 1.999
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.196
HIA 0.004
CACO-2 -4.247
MDCK 0.000026
BBB 0.899
PPB 0.929164
VDSS 1.29
FU 0.0919155
CYP1A2-inh 0.895
CYP1A2-sub 0.309
CYP2c19-inh 0.168
CYP2c19-sub 0.082
CYP2c9-inh 0.182
CYP2c9-sub 0.898
CYP2d6-inh 0.014
CYP2d6-sub 0.212
CYP3a4-inh 0.06
CYP3a4-sub 0.097
CL 8.456
T12 0.721
hERG 0.036
Ames 0.012
ROA 0.043
SkinSen 0.953
Carcinogencity 0.141
EI 0.983
Respiratory 0.243
NR-Aromatase 0.026
Antiviral No
Prediction 0.953861