Chemoinformaics analysis of Palmatine
Molecular Weight | 352.41 | nRot | 4 |
Heavy Atom Molecular Weight | 330.234 | nRig | 21 |
Exact Molecular Weight | 352.154 | nRing | 4 |
Solubility: LogS | -5.366 | nHRing | 2 |
Solubility: LogP | 3.785 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 54.0474 |
nHD | 0 | BPOL | 30.7246 |
QED | 0.675 |
Synth | 2.62 |
Natural Product Likeliness | 1.139 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.051 |
Pgp-sub | 1 |
HIA | 0.01 |
CACO-2 | -5.132 |
MDCK | 0.0000368 |
BBB | 0.923 |
PPB | 0.745699 |
VDSS | 1.199 |
FU | 0.0724246 |
CYP1A2-inh | 0.177 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.723 |
CL | 9.265 |
T12 | 0.373 |
hERG | 0.304 |
Ames | 0.234 |
ROA | 0.166 |
SkinSen | 0.882 |
Carcinogencity | 0.074 |
EI | 0.02 |
Respiratory | 0.503 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.784951 |