Chemoinformaics analysis of Palustrine
Molecular Weight | 309.454 | nRot | 2 |
Heavy Atom Molecular Weight | 278.206 | nRig | 19 |
Exact Molecular Weight | 309.242 | nRing | 2 |
Solubility: LogS | -0.781 | nHRing | 2 |
Solubility: LogP | 0.553 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.9646 |
nHD | 3 | BPOL | 34.8174 |
QED | 0.667 |
Synth | 4.633 |
Natural Product Likeliness | 1.403 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.996 |
HIA | 0.576 |
CACO-2 | -5.32 |
MDCK | 0.00000435 |
BBB | 0.784 |
PPB | 0.21269 |
VDSS | 0.996 |
FU | 0.798856 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.16 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.421 |
CYP2d6-sub | 0.482 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.562 |
CL | 9.991 |
T12 | 0.486 |
hERG | 0.027 |
Ames | 0.085 |
ROA | 0.067 |
SkinSen | 0.843 |
Carcinogencity | 0.073 |
EI | 0.014 |
Respiratory | 0.949 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.827425 |