Chemoinformaics analysis of Dimethylionone


Molecular Weight 220.356 nRot 3
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -4.9 nHRing 0
Solubility: LogP 4.779 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.855
nHD 0 BPOL 24.945
QED 0.643
Synth 2.979
Natural Product Likeliness 1.431
NR-PPAR-gamma 0.143
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.894
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.71
MDCK 0.0000145
BBB 0.086
PPB 0.946918
VDSS 2.022
FU 0.0515628
CYP1A2-inh 0.634
CYP1A2-sub 0.931
CYP2c19-inh 0.638
CYP2c19-sub 0.919
CYP2c9-inh 0.384
CYP2c9-sub 0.819
CYP2d6-inh 0.833
CYP2d6-sub 0.807
CYP3a4-inh 0.136
CYP3a4-sub 0.421
CL 3.096
T12 0.298
hERG 0.024
Ames 0.007
ROA 0.324
SkinSen 0.543
Carcinogencity 0.349
EI 0.358
Respiratory 0.951
NR-Aromatase 0.315
Antiviral Yes
Prediction 0.903071