Chemoinformaics analysis of 7-HYDROXYARISTOLOCHIC-ACID-A
Molecular Weight | 357.274 | nRot | 3 |
Heavy Atom Molecular Weight | 346.186 | nRig | 22 |
Exact Molecular Weight | 357.048 | nRing | 4 |
Solubility: LogS | -3.871 | nHRing | 1 |
Solubility: LogP | 3.885 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 8 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 43.2407 |
nHD | 2 | BPOL | 18.2773 |
QED | 0.416 |
Synth | 2.748 |
Natural Product Likeliness | 0.632 |
NR-PPAR-gamma | 0.427 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.994 |
MDCK | 0.0000267 |
BBB | 0.036 |
PPB | 0.946875 |
VDSS | 0.637 |
FU | 0.0760185 |
CYP1A2-inh | 0.708 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.72 |
CYP2c9-sub | 0.473 |
CYP2d6-inh | 0.78 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.025 |
CL | 2.376 |
T12 | 0.665 |
hERG | 0.034 |
Ames | 0.559 |
ROA | 0.068 |
SkinSen | 0.486 |
Carcinogencity | 0.889 |
EI | 0.492 |
Respiratory | 0.842 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.696329 |