Chemoinformaics analysis of 3-Methylstyrene
Molecular Weight | 118.179 | nRot | 1 |
Heavy Atom Molecular Weight | 108.099 | nRig | 7 |
Exact Molecular Weight | 118.078 | nRing | 1 |
Solubility: LogS | -3.366 | nHRing | 0 |
Solubility: LogP | 3.289 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 21.6979 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.531 |
Synth | 1.798 |
Natural Product Likeliness | -0.354 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.357 |
MDCK | 0.0000245 |
BBB | 0.981 |
PPB | 0.85855 |
VDSS | 1.564 |
FU | 0.114505 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.299 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.14 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.311 |
CL | 10.673 |
T12 | 0.646 |
hERG | 0.034 |
Ames | 0.052 |
ROA | 0.03 |
SkinSen | 0.637 |
Carcinogencity | 0.43 |
EI | 0.994 |
Respiratory | 0.156 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.888642 |