Chemoinformaics analysis of Baishouwubenzophenone
Molecular Weight | 302.282 | nRot | 3 |
Heavy Atom Molecular Weight | 288.17 | nRig | 14 |
Exact Molecular Weight | 302.079 | nRing | 2 |
Solubility: LogS | -3.704 | nHRing | 0 |
Solubility: LogP | 3.771 | 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 | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 40.8671 |
nHD | 4 | BPOL | 15.7809 |
QED | 0.51 |
Synth | 2.587 |
Natural Product Likeliness | 0.748 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.001 |
HIA | 0.021 |
CACO-2 | -5.136 |
MDCK | 0.0000101 |
BBB | 0.01 |
PPB | 1.00403 |
VDSS | 0.371 |
FU | 0.0128938 |
CYP1A2-inh | 0.891 |
CYP1A2-sub | 0.297 |
CYP2c19-inh | 0.212 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.688 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.303 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.412 |
CYP3a4-sub | 0.157 |
CL | 9.255 |
T12 | 0.739 |
hERG | 0.015 |
Ames | 0.859 |
ROA | 0.06 |
SkinSen | 0.856 |
Carcinogencity | 0.725 |
EI | 0.967 |
Respiratory | 0.082 |
NR-Aromatase | 0.281 |
Antiviral | Yes |
Prediction | 0.85695 |