Chemoinformaics analysis of AQUILEGIOLIDE
Molecular Weight | 152.149 | nRot | 0 |
Heavy Atom Molecular Weight | 144.085 | nRig | 11 |
Exact Molecular Weight | 152.047 | nRing | 2 |
Solubility: LogS | -1.039 | nHRing | 1 |
Solubility: LogP | 0.786 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 21.1003 |
nHD | 1 | BPOL | 10.6297 |
QED | 0.604 |
Synth | 3.489 |
Natural Product Likeliness | 0.878 |
NR-PPAR-gamma | 0.844 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.264 |
HIA | 0.006 |
CACO-2 | -4.688 |
MDCK | 0.000021 |
BBB | 0.182 |
PPB | 0.558122 |
VDSS | 0.765 |
FU | 0.535264 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.538 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.75 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.226 |
CL | 13.109 |
T12 | 0.908 |
hERG | 0.011 |
Ames | 0.682 |
ROA | 0.179 |
SkinSen | 0.267 |
Carcinogencity | 0.452 |
EI | 0.095 |
Respiratory | 0.878 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.895285 |