Chemoinformaics analysis of Pulicariolide
Molecular Weight | 262.305 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 21 |
Exact Molecular Weight | 262.121 | nRing | 4 |
Solubility: LogS | -3.329 | nHRing | 2 |
Solubility: LogP | 1.019 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.2603 |
nHD | 0 | BPOL | 23.2657 |
QED | 0.378 |
Synth | 5.067 |
Natural Product Likeliness | 2.98 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.978 |
MDCK | 0.0000184 |
BBB | 0.085 |
PPB | 0.677273 |
VDSS | 0.777 |
FU | 0.266168 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.721 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.252 |
CYP3a4-sub | 0.436 |
CL | 9.519 |
T12 | 0.804 |
hERG | 0.022 |
Ames | 0.498 |
ROA | 0.634 |
SkinSen | 0.642 |
Carcinogencity | 0.889 |
EI | 0.532 |
Respiratory | 0.881 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.75218 |