Chemoinformaics analysis of Chinenoside I
Molecular Weight | 1037.16 | nRot | 14 |
Heavy Atom Molecular Weight | 956.516 | nRig | 49 |
Exact Molecular Weight | 1036.51 | nRing | 9 |
Solubility: LogS | -0.448 | nHRing | 5 |
Solubility: LogP | -2.045 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 152 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 49 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 153.619 |
nHD | 13 | BPOL | 96.7486 |
QED | 0.075 |
Synth | 6.813 |
Natural Product Likeliness | 2.168 |
NR-PPAR-gamma | 0.437 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.549 |
Pgp-sub | 0.073 |
HIA | 1 |
CACO-2 | -6.128 |
MDCK | 0.000287429 |
BBB | 0.096 |
PPB | 0.285747 |
VDSS | -0.438 |
FU | 0.15137 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.003 |
CL | 0.369 |
T12 | 0.047 |
hERG | 0.047 |
Ames | 0.071 |
ROA | 0.965 |
SkinSen | 0.001 |
Carcinogencity | 0.023 |
EI | 0.001 |
Respiratory | 0.005 |
NR-Aromatase | 0.75 |
Antiviral | Yes |
Prediction | 0.843146 |