Chemoinformaics analysis of Ampelopsin A
Molecular Weight | 470.477 | nRot | 2 |
Heavy Atom Molecular Weight | 448.301 | nRig | 32 |
Exact Molecular Weight | 470.137 | nRing | 6 |
Solubility: LogS | -3.716 | nHRing | 1 |
Solubility: LogP | 3.381 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 7 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 67.0434 |
nHD | 6 | BPOL | 23.8066 |
QED | 0.251 |
Synth | 4.025 |
Natural Product Likeliness | 1.614 |
NR-PPAR-gamma | 0.92 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.387 |
Pgp-sub | 0.001 |
HIA | 0.812 |
CACO-2 | -6.048 |
MDCK | 0.000005 |
BBB | 0.013 |
PPB | 0.959152 |
VDSS | 0.838 |
FU | 0.0482922 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.707 |
CYP2c19-inh | 0.812 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.679 |
CYP2d6-sub | 0.795 |
CYP3a4-inh | 0.651 |
CYP3a4-sub | 0.637 |
CL | 6.605 |
T12 | 0.372 |
hERG | 0.095 |
Ames | 0.433 |
ROA | 0.882 |
SkinSen | 0.89 |
Carcinogencity | 0.057 |
EI | 0.768 |
Respiratory | 0.066 |
NR-Aromatase | 0.969 |
Antiviral | Yes |
Prediction | 0.649 |