Chemoinformaics analysis of Bauhiniastatin 1
Molecular Weight | 284.267 | nRot | 1 |
Heavy Atom Molecular Weight | 272.171 | nRig | 19 |
Exact Molecular Weight | 284.068 | nRing | 3 |
Solubility: LogS | -3.915 | nHRing | 1 |
Solubility: LogP | 2.341 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 38.7315 |
nHD | 1 | BPOL | 17.2465 |
QED | 0.738 |
Synth | 2.913 |
Natural Product Likeliness | 1.211 |
NR-PPAR-gamma | 0.249 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.106 |
HIA | 0.006 |
CACO-2 | -4.801 |
MDCK | 0.000018 |
BBB | 0.026 |
PPB | 0.886697 |
VDSS | 0.462 |
FU | 0.101598 |
CYP1A2-inh | 0.918 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.454 |
CYP2c19-sub | 0.284 |
CYP2c9-inh | 0.359 |
CYP2c9-sub | 0.806 |
CYP2d6-inh | 0.247 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.569 |
CL | 1.93 |
T12 | 0.555 |
hERG | 0.006 |
Ames | 0.694 |
ROA | 0.237 |
SkinSen | 0.899 |
Carcinogencity | 0.782 |
EI | 0.932 |
Respiratory | 0.124 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.601901 |