Chemoinformaics analysis of Furosemide acid
Molecular Weight | 330.749 | nRot | 5 |
Heavy Atom Molecular Weight | 319.661 | nRig | 14 |
Exact Molecular Weight | 330.008 | nRing | 2 |
Solubility: LogS | -3.25 | nHRing | 1 |
Solubility: LogP | 2.352 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 11 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 38.6647 |
nHD | 3 | BPOL | 20.8053 |
QED | 0.769 |
Synth | 2.277 |
Natural Product Likeliness | -1.771 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -6.142 |
MDCK | 0.00000768 |
BBB | 0.003 |
PPB | 0.944317 |
VDSS | 0.281 |
FU | 0.0616058 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.081 |
CL | 1.203 |
T12 | 0.879 |
hERG | 0.132 |
Ames | 0.005 |
ROA | 0.091 |
SkinSen | 0.028 |
Carcinogencity | 0.252 |
EI | 0.015 |
Respiratory | 0.165 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.59885 |