Chemoinformaics analysis of Pedunculagin
Molecular Weight | 784.544 | nRot | 0 |
Heavy Atom Molecular Weight | 760.352 | nRig | 49 |
Exact Molecular Weight | 784.076 | nRing | 7 |
Solubility: LogS | -3.61 | nHRing | 3 |
Solubility: LogP | 1.504 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 4 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 22 | No. of Arom Bond | 24 |
nHA | 22 | APOL | 90.427 |
nHD | 13 | BPOL | 36.229 |
QED | 0.066 |
Synth | 5.422 |
Natural Product Likeliness | 0.963 |
NR-PPAR-gamma | 0.236 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.382 |
Pgp-sub | 0.001 |
HIA | 1 |
CACO-2 | -7.048 |
MDCK | 0.00000599 |
BBB | 0 |
PPB | 0.882581 |
VDSS | 0.453 |
FU | 0.37951 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.005 |
CL | 9.075 |
T12 | 0.963 |
hERG | 0.022 |
Ames | 0.102 |
ROA | 0 |
SkinSen | 0.942 |
Carcinogencity | 0.007 |
EI | 0.912 |
Respiratory | 0.001 |
NR-Aromatase | 0.164 |
Antiviral | Yes |
Prediction | 0.814809 |