Chemoinformaics analysis of (-)-Bilobalide
Molecular Weight | 326.301 | nRot | 0 |
Heavy Atom Molecular Weight | 308.157 | nRig | 20 |
Exact Molecular Weight | 326.1 | nRing | 4 |
Solubility: LogS | -3.297 | nHRing | 3 |
Solubility: LogP | 0.734 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 15 | 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 | 43.4683 |
nHD | 2 | BPOL | 25.8697 |
QED | 0.558 |
Synth | 5.738 |
Natural Product Likeliness | 2.715 |
NR-PPAR-gamma | 0.254 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.365 |
Pgp-sub | 0.047 |
HIA | 0.006 |
CACO-2 | -5.268 |
MDCK | 0.0000811 |
BBB | 0.757 |
PPB | 0.345336 |
VDSS | 0.566 |
FU | 0.641732 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.745 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.111 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.297 |
CL | 2.162 |
T12 | 0.044 |
hERG | 0.009 |
Ames | 0.951 |
ROA | 0.964 |
SkinSen | 0.046 |
Carcinogencity | 0.964 |
EI | 0.014 |
Respiratory | 0.61 |
NR-Aromatase | 0.716 |
Antiviral | Yes |
Prediction | 0.71095 |