Chemoinformaics analysis of Mint furanone I
Molecular Weight | 164.248 | nRot | 0 |
Heavy Atom Molecular Weight | 148.12 | nRig | 11 |
Exact Molecular Weight | 164.12 | nRing | 2 |
Solubility: LogS | -3.561 | nHRing | 0 |
Solubility: LogP | 3.124 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.8407 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.538 |
Synth | 3.49 |
Natural Product Likeliness | 1.793 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.06 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.547 |
MDCK | 0.0000269 |
BBB | 0.847 |
PPB | 0.884267 |
VDSS | 0.718 |
FU | 0.123713 |
CYP1A2-inh | 0.598 |
CYP1A2-sub | 0.777 |
CYP2c19-inh | 0.636 |
CYP2c19-sub | 0.854 |
CYP2c9-inh | 0.239 |
CYP2c9-sub | 0.487 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.335 |
CL | 14.508 |
T12 | 0.409 |
hERG | 0.007 |
Ames | 0.031 |
ROA | 0.032 |
SkinSen | 0.677 |
Carcinogencity | 0.648 |
EI | 0.937 |
Respiratory | 0.797 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.807107 |