Chemoinformaics analysis of Scammonic acid A
Molecular Weight | 872.996 | nRot | 23 |
Heavy Atom Molecular Weight | 800.42 | nRig | 25 |
Exact Molecular Weight | 872.462 | nRing | 4 |
Solubility: LogS | -3.018 | nHRing | 4 |
Solubility: LogP | 1.997 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 40 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 130.849 |
nHD | 11 | BPOL | 86.9869 |
QED | 0.054 |
Synth | 5.727 |
Natural Product Likeliness | 1.262 |
NR-PPAR-gamma | 0.43 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.715 |
Pgp-sub | 0.991 |
HIA | 0.999 |
CACO-2 | -6.26 |
MDCK | 0.000108075 |
BBB | 0.246 |
PPB | 0.916382 |
VDSS | 0.221 |
FU | 0.0825066 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.035 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 0.651 |
T12 | 0.866 |
hERG | 0.415 |
Ames | 0.092 |
ROA | 0.042 |
SkinSen | 0.851 |
Carcinogencity | 0.078 |
EI | 0.01 |
Respiratory | 0.117 |
NR-Aromatase | 0.816 |
Antiviral | Yes |
Prediction | 0.708042 |