Chemoinformaics analysis of PI-phosphatidylinositol
Molecular Weight | 863.12 | nRot | 38 |
Heavy Atom Molecular Weight | 779.456 | nRig | 12 |
Exact Molecular Weight | 862.557 | nRing | 1 |
Solubility: LogS | -2.19 | nHRing | 0 |
Solubility: LogP | 8.818 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 142 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 83 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 45 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 144.55 |
nHD | 6 | BPOL | 100.654 |
QED | 0.017 |
Synth | 4.958 |
Natural Product Likeliness | 0.733 |
NR-PPAR-gamma | 0.926 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.057 |
HIA | 0.778 |
CACO-2 | -5.295 |
MDCK | 0.00000707 |
BBB | 0.008 |
PPB | 0.995737 |
VDSS | 0.698 |
FU | 0.0186741 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.027 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.302 |
CYP3a4-sub | 0.003 |
CL | 0.871 |
T12 | 0.083 |
hERG | 0.231 |
Ames | 0.014 |
ROA | 0 |
SkinSen | 0.96 |
Carcinogencity | 0.412 |
EI | 0.009 |
Respiratory | 0.321 |
NR-Aromatase | 0.18 |
Antiviral | Yes |
Prediction | 0.696574 |