Chemoinformaics analysis of Stellatin
Molecular Weight | 368.602 | nRot | 15 |
Heavy Atom Molecular Weight | 324.25 | nRig | 6 |
Exact Molecular Weight | 368.329 | nRing | 1 |
Solubility: LogS | -4.327 | nHRing | 1 |
Solubility: LogP | 4.034 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 70.1549 |
nHD | 1 | BPOL | 46.7451 |
QED | 0.583 |
Synth | 1.245 |
Natural Product Likeliness | -0.476 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.047 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.243 |
MDCK | 0.0000195 |
BBB | 0.813 |
PPB | 0.947537 |
VDSS | 1.457 |
FU | 0.0261313 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.921 |
CYP2c19-inh | 0.895 |
CYP2c19-sub | 0.549 |
CYP2c9-inh | 0.728 |
CYP2c9-sub | 0.289 |
CYP2d6-inh | 0.885 |
CYP2d6-sub | 0.314 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.567 |
CL | 10.317 |
T12 | 0.379 |
hERG | 0.119 |
Ames | 0.032 |
ROA | 0.028 |
SkinSen | 0.452 |
Carcinogencity | 0.217 |
EI | 0.992 |
Respiratory | 0.131 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.583808 |