Chemoinformaics analysis of Benzylacetone
Molecular Weight | 148.205 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 18 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -3.745 | nHRing | 0 |
Solubility: LogP | 3.469 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 25.5035 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.503 |
Synth | 2.924 |
Natural Product Likeliness | 1.38 |
NR-PPAR-gamma | 0.883 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -5.007 |
MDCK | 0.000012 |
BBB | 0.009 |
PPB | 1.00709 |
VDSS | 0.268 |
FU | 0.0177042 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.355 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.598 |
CYP2c9-sub | 0.457 |
CYP2d6-inh | 0.557 |
CYP2d6-sub | 0.231 |
CYP3a4-inh | 0.171 |
CYP3a4-sub | 0.101 |
CL | 4.643 |
T12 | 0.481 |
hERG | 0.004 |
Ames | 0.823 |
ROA | 0.493 |
SkinSen | 0.934 |
Carcinogencity | 0.843 |
EI | 0.934 |
Respiratory | 0.184 |
NR-Aromatase | 0.777 |
Antiviral | No |
Prediction | 0.909578 |