Chemoinformaics analysis of Stercurensin
Molecular Weight | 284.311 | nRot | 4 |
Heavy Atom Molecular Weight | 268.183 | nRig | 14 |
Exact Molecular Weight | 284.105 | nRing | 2 |
Solubility: LogS | -4.083 | nHRing | 0 |
Solubility: LogP | 3.381 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 42.2667 |
nHD | 2 | BPOL | 18.6553 |
QED | 0.667 |
Synth | 2.219 |
Natural Product Likeliness | 1.026 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.016 |
HIA | 0.007 |
CACO-2 | -4.82 |
MDCK | 0.0000135 |
BBB | 0.165 |
PPB | 1.00024 |
VDSS | 0.368 |
FU | 0.0059784 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.668 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.816 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.737 |
CYP2d6-sub | 0.742 |
CYP3a4-inh | 0.705 |
CYP3a4-sub | 0.236 |
CL | 11.022 |
T12 | 0.675 |
hERG | 0.08 |
Ames | 0.151 |
ROA | 0.356 |
SkinSen | 0.924 |
Carcinogencity | 0.644 |
EI | 0.975 |
Respiratory | 0.516 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.698128 |