Chemoinformaics analysis of BENZENE, 1-ETHYL-4-(1-METHYLETHYL)-
Molecular Weight | 148.249 | nRot | 2 |
Heavy Atom Molecular Weight | 132.121 | nRig | 6 |
Exact Molecular Weight | 148.125 | nRing | 1 |
Solubility: LogS | -4.508 | nHRing | 0 |
Solubility: LogP | 4.36 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 29.0387 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.603 |
Synth | 1.351 |
Natural Product Likeliness | -0.69 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.07 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.318 |
MDCK | 0.0000175 |
BBB | 0.595 |
PPB | 0.960445 |
VDSS | 1.548 |
FU | 0.0355341 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.842 |
CYP2c19-sub | 0.751 |
CYP2c9-inh | 0.691 |
CYP2c9-sub | 0.439 |
CYP2d6-inh | 0.897 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.606 |
CL | 6.975 |
T12 | 0.203 |
hERG | 0.046 |
Ames | 0.023 |
ROA | 0.048 |
SkinSen | 0.172 |
Carcinogencity | 0.178 |
EI | 0.991 |
Respiratory | 0.038 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.800554 |