Chemoinformaics analysis of Isosafrole
Molecular Weight | 162.188 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 15 |
Exact Molecular Weight | 162.068 | nRing | 2 |
Solubility: LogS | -3.958 | nHRing | 1 |
Solubility: LogP | 3.854 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.9719 |
nHD | 0 | BPOL | 13.5041 |
QED | 0.717 |
Synth | 4.204 |
Natural Product Likeliness | 2.998 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.653 |
MDCK | 0.0000139 |
BBB | 0.026 |
PPB | 0.928652 |
VDSS | 0.305 |
FU | 0.0381309 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.422 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.584 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.053 |
CL | 0.694 |
T12 | 0.74 |
hERG | 0.002 |
Ames | 0.007 |
ROA | 0.088 |
SkinSen | 0.114 |
Carcinogencity | 0.338 |
EI | 0.552 |
Respiratory | 0.916 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.863206 |