Chemoinformaics analysis of LYSOLECITHIN
Molecular Weight | 495.638 | nRot | 23 |
Heavy Atom Molecular Weight | 445.238 | nRig | 2 |
Exact Molecular Weight | 495.332 | nRing | 0 |
Solubility: LogS | -0.088 | nHRing | 0 |
Solubility: LogP | 2.137 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 83.7636 |
nHD | 1 | BPOL | 68.0923 |
QED | 0.096 |
Synth | 3.743 |
Natural Product Likeliness | 0.674 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.508 |
HIA | 0.882 |
CACO-2 | -5.387 |
MDCK | 0.0000365 |
BBB | 0.008 |
PPB | 0.868239 |
VDSS | 0.505 |
FU | 0.190439 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.232 |
CYP2c19-sub | 0.263 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.832 |
CYP3a4-inh | 0.774 |
CYP3a4-sub | 0.028 |
CL | 3.861 |
T12 | 0.898 |
hERG | 0.391 |
Ames | 0.101 |
ROA | 0.165 |
SkinSen | 0.767 |
Carcinogencity | 0.227 |
EI | 0.014 |
Respiratory | 0.362 |
NR-Aromatase | 0.476 |
Antiviral | Yes |
Prediction | 0.777944 |