Chemoinformaics analysis of Cantalasaponin 3
Molecular Weight | 1035.18 | nRot | 10 |
Heavy Atom Molecular Weight | 952.528 | nRig | 54 |
Exact Molecular Weight | 1034.53 | nRing | 10 |
Solubility: LogS | -1.079 | nHRing | 5 |
Solubility: LogP | -1.444 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 154 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 50 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 155.821 |
nHD | 13 | BPOL | 97.887 |
QED | 0.098 |
Synth | 7.18 |
Natural Product Likeliness | 2.099 |
NR-PPAR-gamma | 0.173 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.234 |
Pgp-sub | 0.057 |
HIA | 1 |
CACO-2 | -6.216 |
MDCK | 0.00041508 |
BBB | 0.12 |
PPB | 0.398609 |
VDSS | -0.355 |
FU | 0.106647 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.005 |
CL | 0.207 |
T12 | 0.02 |
hERG | 0.075 |
Ames | 0.067 |
ROA | 0.89 |
SkinSen | 0.004 |
Carcinogencity | 0.016 |
EI | 0.001 |
Respiratory | 0.045 |
NR-Aromatase | 0.669 |
Antiviral | Yes |
Prediction | 0.859782 |