Chemoinformaics analysis of artoindonesianin V
Molecular Weight | 570.682 | nRot | 6 |
Heavy Atom Molecular Weight | 532.378 | nRig | 29 |
Exact Molecular Weight | 570.262 | nRing | 5 |
Solubility: LogS | -1.344 | nHRing | 2 |
Solubility: LogP | 8.237 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 89.4021 |
nHD | 4 | BPOL | 42.4619 |
QED | 0.06 |
Synth | 3.755 |
Natural Product Likeliness | 2.495 |
NR-PPAR-gamma | 0.784 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.971 |
Pgp-sub | 0.028 |
HIA | 0.811 |
CACO-2 | -5.103 |
MDCK | 0.0000144 |
BBB | 0.001 |
PPB | 0.985591 |
VDSS | 0.305 |
FU | 0.048011 |
CYP1A2-inh | 0.313 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.854 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.85 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.066 |
CL | 1.377 |
T12 | 0.116 |
hERG | 0.004 |
Ames | 0.369 |
ROA | 0.757 |
SkinSen | 0.896 |
Carcinogencity | 0.348 |
EI | 0.695 |
Respiratory | 0.395 |
NR-Aromatase | 0.971 |
Antiviral | Yes |
Prediction | 0.88102 |