Chemoinformaics analysis of SCILLARIDIN-A
Molecular Weight | 366.501 | nRot | 1 |
Heavy Atom Molecular Weight | 336.261 | nRig | 27 |
Exact Molecular Weight | 366.219 | nRing | 5 |
Solubility: LogS | -5.388 | nHRing | 1 |
Solubility: LogP | 4.173 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 62.4898 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.764 |
Synth | 4.529 |
Natural Product Likeliness | 3.034 |
NR-PPAR-gamma | 0.81 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.828 |
MDCK | 0.0000202 |
BBB | 0.048 |
PPB | 0.984973 |
VDSS | 1.891 |
FU | 0.0276511 |
CYP1A2-inh | 0.117 |
CYP1A2-sub | 0.847 |
CYP2c19-inh | 0.352 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.307 |
CYP2c9-sub | 0.673 |
CYP2d6-inh | 0.414 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.78 |
CYP3a4-sub | 0.657 |
CL | 16.191 |
T12 | 0.079 |
hERG | 0.871 |
Ames | 0.008 |
ROA | 0.905 |
SkinSen | 0.932 |
Carcinogencity | 0.835 |
EI | 0.008 |
Respiratory | 0.969 |
NR-Aromatase | 0.621 |
Antiviral | No |
Prediction | 0.796847 |