Chemoinformaics analysis of Schweinine
Molecular Weight | 536.673 | nRot | 3 |
Heavy Atom Molecular Weight | 496.353 | nRig | 36 |
Exact Molecular Weight | 536.3 | nRing | 4 |
Solubility: LogS | -2.152 | nHRing | 2 |
Solubility: LogP | 0.206 | No. of Aliphatic Rings | 2 |
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 | 2 |
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 | 4 | BPOL | 47.8883 |
QED | 0.352 |
Synth | 5.346 |
Natural Product Likeliness | 0.648 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.52 |
Pgp-sub | 0.998 |
HIA | 0.865 |
CACO-2 | -5.69 |
MDCK | 0.0000108 |
BBB | 0.175 |
PPB | 0.431665 |
VDSS | 1.611 |
FU | 0.732234 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.71 |
CYP2d6-sub | 0.436 |
CYP3a4-inh | 0.683 |
CYP3a4-sub | 0.84 |
CL | 5.754 |
T12 | 0.726 |
hERG | 0.454 |
Ames | 0.102 |
ROA | 0.214 |
SkinSen | 0.562 |
Carcinogencity | 0.03 |
EI | 0.005 |
Respiratory | 0.174 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.908932 |