Chemoinformaics analysis of 6-METHYL-3,5-HEPTADIEN-2-ONE
Molecular Weight | 124.183 | nRot | 2 |
Heavy Atom Molecular Weight | 112.087 | nRig | 3 |
Exact Molecular Weight | 124.089 | nRing | 0 |
Solubility: LogS | -1.72 | nHRing | 0 |
Solubility: LogP | 1.866 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 22.1635 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.407 |
Synth | 2.804 |
Natural Product Likeliness | 2.228 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.004 |
CACO-2 | -4.33 |
MDCK | 0.0000304 |
BBB | 0.898 |
PPB | 0.705656 |
VDSS | 1.629 |
FU | 0.35774 |
CYP1A2-inh | 0.399 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.354 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.793 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.468 |
CL | 4.816 |
T12 | 0.833 |
hERG | 0.016 |
Ames | 0.433 |
ROA | 0.697 |
SkinSen | 0.957 |
Carcinogencity | 0.628 |
EI | 0.99 |
Respiratory | 0.962 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.956486 |