Chemoinformaics analysis of ETHYLBENZENE
Molecular Weight | 106.168 | nRot | 1 |
Heavy Atom Molecular Weight | 96.088 | nRig | 6 |
Exact Molecular Weight | 106.078 | nRing | 1 |
Solubility: LogS | -2.94 | nHRing | 0 |
Solubility: LogP | 3.059 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | 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 | 8 | 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 | 20.0279 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.515 |
Synth | 1 |
Natural Product Likeliness | -0.773 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.015 |
HIA | 0.003 |
CACO-2 | -4.114 |
MDCK | 0.0000258 |
BBB | 0.872 |
PPB | 0.907456 |
VDSS | 2.411 |
FU | 0.0808552 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.852 |
CYP2c19-inh | 0.763 |
CYP2c19-sub | 0.406 |
CYP2c9-inh | 0.24 |
CYP2c9-sub | 0.156 |
CYP2d6-inh | 0.173 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.326 |
CL | 10.388 |
T12 | 0.717 |
hERG | 0.054 |
Ames | 0.022 |
ROA | 0.034 |
SkinSen | 0.551 |
Carcinogencity | 0.411 |
EI | 0.995 |
Respiratory | 0.129 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.897607 |