Chemoinformaics analysis of Scoparic acid A
Molecular Weight | 440.58 | nRot | 7 |
Heavy Atom Molecular Weight | 404.292 | nRig | 21 |
Exact Molecular Weight | 440.256 | nRing | 3 |
Solubility: LogS | -4.412 | nHRing | 0 |
Solubility: LogP | 4.326 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 73.1045 |
nHD | 2 | BPOL | 39.5875 |
QED | 0.438 |
Synth | 4.254 |
Natural Product Likeliness | 2.523 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.032 |
CACO-2 | -5.275 |
MDCK | 0.0000283 |
BBB | 0.088 |
PPB | 0.973101 |
VDSS | 0.209 |
FU | 0.0194815 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.188 |
CYP2c9-inh | 0.472 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.151 |
CL | 1.877 |
T12 | 0.77 |
hERG | 0.009 |
Ames | 0.003 |
ROA | 0.013 |
SkinSen | 0.95 |
Carcinogencity | 0.026 |
EI | 0.903 |
Respiratory | 0.016 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.820725 |