Chemoinformaics analysis of 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine
Molecular Weight | 786.129 | nRot | 40 |
Heavy Atom Molecular Weight | 701.457 | nRig | 5 |
Exact Molecular Weight | 785.593 | nRing | 0 |
Solubility: LogS | -2.673 | nHRing | 0 |
Solubility: LogP | 8.175 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 138 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 44 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 140.637 |
nHD | 0 | BPOL | 104.805 |
QED | 0.02 |
Synth | 4.277 |
Natural Product Likeliness | 0.731 |
NR-PPAR-gamma | 0.137 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.891 |
HIA | 0.96 |
CACO-2 | -5.265 |
MDCK | 0.0000186 |
BBB | 0 |
PPB | 1.01814 |
VDSS | 0.167 |
FU | 0.0054314 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.459 |
CYP2c19-inh | 0.225 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.394 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.664 |
CYP3a4-sub | 0.016 |
CL | 3.148 |
T12 | 0.896 |
hERG | 0.722 |
Ames | 0.743 |
ROA | 0.036 |
SkinSen | 0.97 |
Carcinogencity | 0.11 |
EI | 0.011 |
Respiratory | 0.662 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.807307 |