Chemoinformaics analysis of STEPHANINE
Molecular Weight | 309.365 | nRot | 1 |
Heavy Atom Molecular Weight | 290.213 | nRig | 24 |
Exact Molecular Weight | 309.137 | nRing | 5 |
Solubility: LogS | -2.951 | nHRing | 2 |
Solubility: LogP | 3.443 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 47.9051 |
nHD | 0 | BPOL | 25.9789 |
QED | 0.809 |
Synth | 3.135 |
Natural Product Likeliness | 1.443 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.195 |
Pgp-sub | 0.727 |
HIA | 0.002 |
CACO-2 | -4.697 |
MDCK | 0.0000284 |
BBB | 0.988 |
PPB | 0.932839 |
VDSS | 2.46 |
FU | 0.0384763 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.456 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.909 |
CYP2d6-sub | 0.939 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.911 |
CL | 14.161 |
T12 | 0.22 |
hERG | 0.831 |
Ames | 0.77 |
ROA | 0.777 |
SkinSen | 0.197 |
Carcinogencity | 0.745 |
EI | 0.01 |
Respiratory | 0.92 |
NR-Aromatase | 0.034 |
Antiviral | Yes |
Prediction | 0.774266 |