Chemoinformaics analysis of BALIOSPERMIN
Molecular Weight | 562.744 | nRot | 12 |
Heavy Atom Molecular Weight | 512.344 | nRig | 22 |
Exact Molecular Weight | 562.351 | nRing | 5 |
Solubility: LogS | -4.456 | nHRing | 1 |
Solubility: LogP | 5.266 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 93.1956 |
nHD | 4 | BPOL | 55.3684 |
QED | 0.161 |
Synth | 5.244 |
Natural Product Likeliness | 2.776 |
NR-PPAR-gamma | 0.422 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.003 |
HIA | 0.069 |
CACO-2 | -4.967 |
MDCK | 0.0000218 |
BBB | 0.791 |
PPB | 0.954609 |
VDSS | 2.192 |
FU | 0.0353537 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.703 |
CYP2c9-inh | 0.341 |
CYP2c9-sub | 0.531 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.747 |
CYP3a4-sub | 0.107 |
CL | 7.021 |
T12 | 0.006 |
hERG | 0.763 |
Ames | 0.091 |
ROA | 0.95 |
SkinSen | 0.389 |
Carcinogencity | 0.044 |
EI | 0.005 |
Respiratory | 0.974 |
NR-Aromatase | 0.973 |
Antiviral | Yes |
Prediction | 0.699308 |