Chemoinformaics analysis of GOSSYPETIN-8-O-RHAMNOSIDE
Molecular Weight | 464.379 | nRot | 3 |
Heavy Atom Molecular Weight | 444.219 | nRig | 24 |
Exact Molecular Weight | 464.095 | nRing | 4 |
Solubility: LogS | -4.086 | nHRing | 2 |
Solubility: LogP | 0.38 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 58.0299 |
nHD | 8 | BPOL | 26.1401 |
QED | 0.244 |
Synth | 4.174 |
Natural Product Likeliness | 2.183 |
NR-PPAR-gamma | 0.942 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.567 |
HIA | 0.673 |
CACO-2 | -6.296 |
MDCK | 0.00000753 |
BBB | 0.005 |
PPB | 0.90142 |
VDSS | 0.792 |
FU | 0.136721 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.011 |
CL | 5.786 |
T12 | 0.837 |
hERG | 0.009 |
Ames | 0.865 |
ROA | 0.089 |
SkinSen | 0.429 |
Carcinogencity | 0.066 |
EI | 0.23 |
Respiratory | 0.033 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.887407 |