Chemoinformaics analysis of PG-phosphatidylglycerol
Molecular Weight | 721.974 | nRot | 38 |
Heavy Atom Molecular Weight | 647.382 | nRig | 4 |
Exact Molecular Weight | 721.503 | nRing | 0 |
Solubility: LogS | -4.008 | nHRing | 0 |
Solubility: LogP | 9.638 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 124.453 |
nHD | 2 | BPOL | 92.4933 |
QED | 0.036 |
Synth | 4.027 |
Natural Product Likeliness | 0.444 |
NR-PPAR-gamma | 0.864 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.037 |
HIA | 0.012 |
CACO-2 | -5.238 |
MDCK | 0.0000101 |
BBB | 0.002 |
PPB | 0.979511 |
VDSS | 0.826 |
FU | 0.0111978 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.194 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.01 |
CL | 2.251 |
T12 | 0.221 |
hERG | 0.34 |
Ames | 0.006 |
ROA | 0 |
SkinSen | 0.973 |
Carcinogencity | 0.191 |
EI | 0.05 |
Respiratory | 0.402 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.730219 |