Chemoinformaics analysis of quadrangularin A
Molecular Weight | 454.478 | nRot | 3 |
Heavy Atom Molecular Weight | 432.302 | nRig | 1 |
Exact Molecular Weight | 454.142 | nRing | 5 |
Solubility: LogS | -5.944 | nHRing | 0 |
Solubility: LogP | 5.675 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 6 | APOL | 66.2414 |
nHD | 6 | BPOL | 22.0706 |
QED | 0.414 |
Synth | 1.739 |
Natural Product Likeliness | 0.452 |
NR-PPAR-gamma | 0.286 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.7 |
MDCK | 0.0000125 |
BBB | 0.604 |
PPB | 0.979992 |
VDSS | 1.627 |
FU | 0.0164633 |
CYP1A2-inh | 0.498 |
CYP1A2-sub | 0.245 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0.202 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.067 |
CL | 4.262 |
T12 | 0.309 |
hERG | 0.188 |
Ames | 0.005 |
ROA | 0.026 |
SkinSen | 0.923 |
Carcinogencity | 0.053 |
EI | 0.931 |
Respiratory | 0.795 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.547735 |