Chemoinformaics analysis of Convallamaroside
Molecular Weight | 1211.35 | nRot | 16 |
Heavy Atom Molecular Weight | 1116.6 | nRig | 55 |
Exact Molecular Weight | 1210.6 | nRing | 10 |
Solubility: LogS | -2.742 | nHRing | 6 |
Solubility: LogP | 0.511 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 178 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 57 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 179.523 |
nHD | 16 | BPOL | 113.397 |
QED | 0.052 |
Synth | 7.391 |
Natural Product Likeliness | 1.808 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.721 |
HIA | 1 |
CACO-2 | -6.541 |
MDCK | 0.000446989 |
BBB | 0.085 |
PPB | 0.460082 |
VDSS | -0.306 |
FU | 0.214139 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.002 |
CL | -0.136 |
T12 | 0.841 |
hERG | 0.621 |
Ames | 0.093 |
ROA | 0.105 |
SkinSen | 0.918 |
Carcinogencity | 0.096 |
EI | 0.008 |
Respiratory | 0.97 |
NR-Aromatase | 0.343 |
Antiviral | Yes |
Prediction | 0.850236 |