Chemoinformaics analysis of ASPERULOSIDIC-ACID
Molecular Weight | 432.378 | nRot | 6 |
Heavy Atom Molecular Weight | 408.186 | nRig | 18 |
Exact Molecular Weight | 432.127 | nRing | 3 |
Solubility: LogS | -0.346 | nHRing | 2 |
Solubility: LogP | -1.546 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 55.687 |
nHD | 6 | BPOL | 32.757 |
QED | 0.187 |
Synth | 4.79 |
Natural Product Likeliness | 2.661 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.731 |
HIA | 0.992 |
CACO-2 | -6.238 |
MDCK | 0.000305772 |
BBB | 0.584 |
PPB | 0.185048 |
VDSS | 0.248 |
FU | 0.65751 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.022 |
CL | 1.702 |
T12 | 0.694 |
hERG | 0.007 |
Ames | 0.083 |
ROA | 0.745 |
SkinSen | 0.018 |
Carcinogencity | 0.962 |
EI | 0.007 |
Respiratory | 0.164 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.72923 |