Chemoinformaics analysis of Dioscorin
Molecular Weight | 2432.81 | nRot | 72 |
Heavy Atom Molecular Weight | 2265.48 | nRig | 56 |
Exact Molecular Weight | 2431.16 | nRing | 6 |
Solubility: LogS | -0.702 | nHRing | 3 |
Solubility: LogP | -4.409 | No. of Aliphatic Rings | 2 |
Acid Count | 3 | No. of Aromatic Rings | 4 |
Base Count | 5 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 336 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 170 | No. of Aromatic Carbocycles | 3 |
nHetero | 61 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 166 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 109 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 26 | No. of Arom Atom | 21 |
No. of Oxygen atom | 33 | No. of Arom Bond | 22 |
nHA | 35 | APOL | 353.584 |
nHD | 35 | BPOL | 199.162 |
QED | 0.012 |
Synth | 9.061 |
Natural Product Likeliness | 0.153 |
NR-PPAR-gamma | 0 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -4.899 |
MDCK | 0.000688967 |
BBB | 1 |
PPB | 0.196922 |
VDSS | -0.761 |
FU | 0.332551 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.006 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.003 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -0.799 |
T12 | 0.744 |
hERG | 0 |
Ames | 0 |
ROA | 0.011 |
SkinSen | 0.003 |
Carcinogencity | 0 |
EI | 0 |
Respiratory | 0.527 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.924342 |