Chemoinformaics analysis of SAROTHRALEN B
Molecular Weight | 552.664 | nRot | 8 |
Heavy Atom Molecular Weight | 512.344 | nRig | 23 |
Exact Molecular Weight | 552.272 | nRing | 3 |
Solubility: LogS | -2.45 | nHRing | 1 |
Solubility: LogP | 5.34 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 86.5277 |
nHD | 4 | BPOL | 44.4683 |
QED | 0.255 |
Synth | 4.848 |
Natural Product Likeliness | 2.632 |
NR-PPAR-gamma | 0.331 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.903 |
Pgp-sub | 0.664 |
HIA | 0.411 |
CACO-2 | -4.753 |
MDCK | 0.0000211 |
BBB | 0.035 |
PPB | 0.975075 |
VDSS | 2.057 |
FU | 0.0141732 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.808 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.464 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.637 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.866 |
CYP3a4-sub | 0.87 |
CL | 8.794 |
T12 | 0.07 |
hERG | 0.008 |
Ames | 0.005 |
ROA | 0.997 |
SkinSen | 0.128 |
Carcinogencity | 0.359 |
EI | 0.078 |
Respiratory | 0.835 |
NR-Aromatase | 0.533 |
Antiviral | Yes |
Prediction | 0.729843 |