Chemoinformaics analysis of Stipulin
Molecular Weight | 392.495 | nRot | 7 |
Heavy Atom Molecular Weight | 364.271 | nRig | 14 |
Exact Molecular Weight | 392.199 | nRing | 2 |
Solubility: LogS | -5.331 | nHRing | 0 |
Solubility: LogP | 4.496 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 63.6282 |
nHD | 3 | BPOL | 28.9578 |
QED | 0.556 |
Synth | 4.768 |
Natural Product Likeliness | 2.98 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.685 |
MDCK | 0.000041 |
BBB | 0.815 |
PPB | 0.944223 |
VDSS | 3.002 |
FU | 0.0366329 |
CYP1A2-inh | 0.462 |
CYP1A2-sub | 0.423 |
CYP2c19-inh | 0.197 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.452 |
CYP2c9-sub | 0.23 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.577 |
CYP3a4-inh | 0.311 |
CYP3a4-sub | 0.521 |
CL | 16.775 |
T12 | 0.059 |
hERG | 0.035 |
Ames | 0.008 |
ROA | 0.728 |
SkinSen | 0.34 |
Carcinogencity | 0.161 |
EI | 0.03 |
Respiratory | 0.97 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.654282 |