Chemoinformaics analysis of Isomintlactone
Molecular Weight | 166.22 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 10 |
Exact Molecular Weight | 166.099 | nRing | 2 |
Solubility: LogS | -2.673 | nHRing | 1 |
Solubility: LogP | 3.146 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.642 |
Synth | 3.589 |
Natural Product Likeliness | 0.576 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.005 |
CACO-2 | -4.606 |
MDCK | 0.0000262 |
BBB | 0.651 |
PPB | 0.956804 |
VDSS | 2.599 |
FU | 0.0525214 |
CYP1A2-inh | 0.599 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.804 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.786 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.139 |
CL | 13.154 |
T12 | 0.757 |
hERG | 0.002 |
Ames | 0.021 |
ROA | 0.083 |
SkinSen | 0.439 |
Carcinogencity | 0.785 |
EI | 0.168 |
Respiratory | 0.784 |
NR-Aromatase | 0.657 |
Antiviral | No |
Prediction | 0.914783 |