Chemoinformaics analysis of PROTOPLUMERICIN A
Molecular Weight | 778.713 | nRot | 11 |
Heavy Atom Molecular Weight | 736.377 | nRig | 37 |
Exact Molecular Weight | 778.232 | nRing | 6 |
Solubility: LogS | -1.117 | nHRing | 4 |
Solubility: LogP | -0.487 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 1 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 19 | No. of Arom Bond | 6 |
nHA | 19 | APOL | 103.363 |
nHD | 8 | BPOL | 58.6267 |
QED | 0.048 |
Synth | 6.219 |
Natural Product Likeliness | 1.746 |
NR-PPAR-gamma | 0.283 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.971 |
HIA | 0.995 |
CACO-2 | -6.077 |
MDCK | 0.000265263 |
BBB | 0.19 |
PPB | 0.392982 |
VDSS | 0.374 |
FU | 0.172231 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.095 |
CYP3a4-sub | 0.18 |
CL | 1.373 |
T12 | 0.157 |
hERG | 0.118 |
Ames | 0.164 |
ROA | 0.816 |
SkinSen | 0.023 |
Carcinogencity | 0.911 |
EI | 0.002 |
Respiratory | 0.768 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.842988 |