Chemoinformaics analysis of (+)-Pronuciferine
Molecular Weight | 311.381 | nRot | 2 |
Heavy Atom Molecular Weight | 290.213 | nRig | 21 |
Exact Molecular Weight | 311.152 | nRing | 4 |
Solubility: LogS | -1.838 | nHRing | 1 |
Solubility: LogP | 1.888 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 49.2387 |
nHD | 0 | BPOL | 27.1173 |
QED | 0.841 |
Synth | 4.004 |
Natural Product Likeliness | 1.616 |
NR-PPAR-gamma | 0.048 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.027 |
HIA | 0.006 |
CACO-2 | -4.61 |
MDCK | 0.0000268 |
BBB | 0.989 |
PPB | 0.772091 |
VDSS | 1.298 |
FU | 0.0704872 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.626 |
CYP2c19-inh | 0.225 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.608 |
CYP2d6-inh | 0.48 |
CYP2d6-sub | 0.751 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.913 |
CL | 5.595 |
T12 | 0.834 |
hERG | 0.651 |
Ames | 0.02 |
ROA | 0.515 |
SkinSen | 0.773 |
Carcinogencity | 0.917 |
EI | 0.011 |
Respiratory | 0.979 |
NR-Aromatase | 0.414 |
Antiviral | Yes |
Prediction | 0.768309 |