Chemoinformaics analysis of CONVALLOSIDE
Molecular Weight | 712.786 | nRot | 7 |
Heavy Atom Molecular Weight | 660.37 | nRig | 38 |
Exact Molecular Weight | 712.331 | nRing | 7 |
Solubility: LogS | -1.707 | nHRing | 3 |
Solubility: LogP | -1.168 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 105.153 |
nHD | 8 | BPOL | 62.5828 |
QED | 0.128 |
Synth | 5.886 |
Natural Product Likeliness | 2.484 |
NR-PPAR-gamma | 0.919 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.413 |
HIA | 0.995 |
CACO-2 | -6.42 |
MDCK | 0.000121169 |
BBB | 0.124 |
PPB | 0.67934 |
VDSS | 0.392 |
FU | 0.236856 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.23 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.049 |
CL | 0.94 |
T12 | 0.068 |
hERG | 0.122 |
Ames | 0.11 |
ROA | 0.994 |
SkinSen | 0.024 |
Carcinogencity | 0.188 |
EI | 0.003 |
Respiratory | 0.798 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.866868 |