Chemoinformaics analysis of Diosbulbin D
Molecular Weight | 344.363 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 25 |
Exact Molecular Weight | 344.126 | nRing | 5 |
Solubility: LogS | -3.643 | nHRing | 3 |
Solubility: LogP | 1.876 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 49.8779 |
nHD | 0 | BPOL | 27.8761 |
QED | 0.826 |
Synth | 5.851 |
Natural Product Likeliness | 2.094 |
NR-PPAR-gamma | 0.753 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.125 |
HIA | 0.021 |
CACO-2 | -4.895 |
MDCK | 0.00000755 |
BBB | 0.135 |
PPB | 0.951336 |
VDSS | 3.638 |
FU | 0.0470462 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.682 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.405 |
CYP2c9-sub | 0.525 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.424 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.528 |
CL | 18.149 |
T12 | 0.437 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.995 |
SkinSen | 0.116 |
Carcinogencity | 0.865 |
EI | 0.008 |
Respiratory | 0.862 |
NR-Aromatase | 0.204 |
Antiviral | Yes |
Prediction | 0.554337 |