Chemoinformaics analysis of PANDAMARINE
Molecular Weight | 315.417 | nRot | 4 |
Heavy Atom Molecular Weight | 290.217 | nRig | 18 |
Exact Molecular Weight | 315.195 | nRing | 3 |
Solubility: LogS | -2.164 | nHRing | 3 |
Solubility: LogP | 2.266 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | 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 | 3 | APOL | 51.6338 |
nHD | 2 | BPOL | 29.6662 |
QED | 0.747 |
Synth | 4.798 |
Natural Product Likeliness | 0.446 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.007 |
CACO-2 | -4.772 |
MDCK | 0.00000988 |
BBB | 0.982 |
PPB | 0.582558 |
VDSS | 1.785 |
FU | 0.418669 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.602 |
CYP2c19-inh | 0.366 |
CYP2c19-sub | 0.24 |
CYP2c9-inh | 0.484 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.779 |
CYP2d6-sub | 0.632 |
CYP3a4-inh | 0.694 |
CYP3a4-sub | 0.682 |
CL | 9.147 |
T12 | 0.87 |
hERG | 0.011 |
Ames | 0.008 |
ROA | 0.317 |
SkinSen | 0.908 |
Carcinogencity | 0.903 |
EI | 0.021 |
Respiratory | 0.626 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.820852 |