Chemoinformaics analysis of Benzyl-Acetone
Molecular Weight | 238.33 | nRot | 5 |
Heavy Atom Molecular Weight | 220.186 | nRig | 13 |
Exact Molecular Weight | 238.136 | nRing | 2 |
Solubility: LogS | -4.061 | nHRing | 0 |
Solubility: LogP | 3.71 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 41.1943 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.776 |
Synth | 1.641 |
Natural Product Likeliness | 0.089 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.031 |
HIA | 0.003 |
CACO-2 | -4.477 |
MDCK | 0.0000326 |
BBB | 0.751 |
PPB | 0.971445 |
VDSS | 0.577 |
FU | 0.014259 |
CYP1A2-inh | 0.645 |
CYP1A2-sub | 0.742 |
CYP2c19-inh | 0.938 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.808 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.219 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.6 |
CL | 13.884 |
T12 | 0.658 |
hERG | 0.19 |
Ames | 0.016 |
ROA | 0.023 |
SkinSen | 0.649 |
Carcinogencity | 0.45 |
EI | 0.985 |
Respiratory | 0.031 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.553251 |