Chemoinformaics analysis of 2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-
Molecular Weight | 216.324 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 8 |
Exact Molecular Weight | 216.151 | nRing | 1 |
Solubility: LogS | -4.617 | nHRing | 0 |
Solubility: LogP | 4.11 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 39.1879 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.695 |
Synth | 2.637 |
Natural Product Likeliness | 0.666 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.766 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.536 |
MDCK | 0.0000166 |
BBB | 0.202 |
PPB | 0.946944 |
VDSS | 0.706 |
FU | 0.0420524 |
CYP1A2-inh | 0.832 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.939 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.876 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.234 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.366 |
CYP3a4-sub | 0.729 |
CL | 10.658 |
T12 | 0.371 |
hERG | 0.021 |
Ames | 0.015 |
ROA | 0.029 |
SkinSen | 0.925 |
Carcinogencity | 0.475 |
EI | 0.985 |
Respiratory | 0.769 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.760358 |