Chemoinformaics analysis of Balsaminone A Acetate
Molecular Weight | 344.322 | nRot | 1 |
Heavy Atom Molecular Weight | 332.226 | nRig | 27 |
Exact Molecular Weight | 344.068 | nRing | 5 |
Solubility: LogS | -6.631 | nHRing | 1 |
Solubility: LogP | 4.845 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 47.0815 |
nHD | 1 | BPOL | 17.2465 |
QED | 0.496 |
Synth | 2.474 |
Natural Product Likeliness | 1.004 |
NR-PPAR-gamma | 0.83 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.93 |
MDCK | 0.0000334 |
BBB | 0.033 |
PPB | 0.972138 |
VDSS | 0.308 |
FU | 0.0475395 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.564 |
CYP2c19-inh | 0.622 |
CYP2c19-sub | 0.099 |
CYP2c9-inh | 0.6 |
CYP2c9-sub | 0.745 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.298 |
CYP3a4-sub | 0.138 |
CL | 3.825 |
T12 | 0.052 |
hERG | 0.004 |
Ames | 0.835 |
ROA | 0.23 |
SkinSen | 0.474 |
Carcinogencity | 0.968 |
EI | 0.523 |
Respiratory | 0.035 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.632263 |