Chemoinformaics analysis of Cumene
Molecular Weight | 120.195 | nRot | 1 |
Heavy Atom Molecular Weight | 108.099 | nRig | 6 |
Exact Molecular Weight | 120.094 | nRing | 1 |
Solubility: LogS | -3.218 | nHRing | 0 |
Solubility: LogP | 3.465 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
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 | 1 |
nHetero | 0 | 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 | 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 | 23.0315 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.534 |
Synth | 1.11 |
Natural Product Likeliness | -0.521 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.012 |
HIA | 0.003 |
CACO-2 | -4.158 |
MDCK | 0.0000228 |
BBB | 0.695 |
PPB | 0.936193 |
VDSS | 2.341 |
FU | 0.0742725 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.874 |
CYP2c19-inh | 0.69 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.382 |
CYP2c9-sub | 0.203 |
CYP2d6-inh | 0.34 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.372 |
CL | 7.197 |
T12 | 0.431 |
hERG | 0.022 |
Ames | 0.017 |
ROA | 0.088 |
SkinSen | 0.218 |
Carcinogencity | 0.378 |
EI | 0.995 |
Respiratory | 0.046 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.925738 |