Chemoinformaics analysis of Furomollugin
Molecular Weight | 242.23 | nRot | 1 |
Heavy Atom Molecular Weight | 232.15 | nRig | 16 |
Exact Molecular Weight | 242.058 | nRing | 3 |
Solubility: LogS | -4.298 | nHRing | 1 |
Solubility: LogP | 3.796 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 33.2559 |
nHD | 1 | BPOL | 14.3721 |
QED | 0.666 |
Synth | 2.244 |
Natural Product Likeliness | 0.868 |
NR-PPAR-gamma | 0.937 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.026 |
CACO-2 | -4.85 |
MDCK | 0.000028 |
BBB | 0.232 |
PPB | 0.958947 |
VDSS | 0.501 |
FU | 0.0699078 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.679 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.127 |
CYP2c9-inh | 0.744 |
CYP2c9-sub | 0.857 |
CYP2d6-inh | 0.702 |
CYP2d6-sub | 0.569 |
CYP3a4-inh | 0.56 |
CYP3a4-sub | 0.123 |
CL | 12.141 |
T12 | 0.486 |
hERG | 0.008 |
Ames | 0.431 |
ROA | 0.178 |
SkinSen | 0.483 |
Carcinogencity | 0.904 |
EI | 0.896 |
Respiratory | 0.839 |
NR-Aromatase | 0.133 |
Antiviral | Yes |
Prediction | 0.659811 |