Chemoinformaics analysis of EPHEDRADINE-C
Molecular Weight | 536.673 | nRot | 3 |
Heavy Atom Molecular Weight | 496.353 | nRig | 38 |
Exact Molecular Weight | 536.3 | nRing | 5 |
Solubility: LogS | -2.173 | nHRing | 3 |
Solubility: LogP | 0.901 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 85.1817 |
nHD | 3 | BPOL | 50.4923 |
QED | 0.554 |
Synth | 5.488 |
Natural Product Likeliness | 0.859 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.791 |
Pgp-sub | 0.947 |
HIA | 0.181 |
CACO-2 | -5.645 |
MDCK | 0.0000097 |
BBB | 0.599 |
PPB | 0.59552 |
VDSS | 2.273 |
FU | 0.592182 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.66 |
CYP3a4-inh | 0.677 |
CYP3a4-sub | 0.923 |
CL | 3.75 |
T12 | 0.196 |
hERG | 0.606 |
Ames | 0.517 |
ROA | 0.468 |
SkinSen | 0.248 |
Carcinogencity | 0.029 |
EI | 0.004 |
Respiratory | 0.593 |
NR-Aromatase | 0.38 |
Antiviral | Yes |
Prediction | 0.92642 |