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 |