Chemoinformaics analysis of Phosphatidic acid
Molecular Weight | 648.903 | nRot | 34 |
Heavy Atom Molecular Weight | 579.351 | nRig | 4 |
Exact Molecular Weight | 648.473 | nRing | 0 |
Solubility: LogS | -4.837 | nHRing | 0 |
Solubility: LogP | 9.979 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 69 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 114.505 |
nHD | 2 | BPOL | 84.8733 |
QED | 0.042 |
Synth | 3.467 |
Natural Product Likeliness | 0.322 |
NR-PPAR-gamma | 0.163 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -5.164 |
MDCK | 0.00000526 |
BBB | 0.004 |
PPB | 0.984755 |
VDSS | 1.285 |
FU | 0.0118449 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.232 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0.299 |
CYP3a4-sub | 0.009 |
CL | 2.091 |
T12 | 0.323 |
hERG | 0.324 |
Ames | 0.006 |
ROA | 0.001 |
SkinSen | 0.98 |
Carcinogencity | 0.181 |
EI | 0.784 |
Respiratory | 0.423 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.680788 |