Chemoinformaics analysis of Mikanecine
Molecular Weight | 157.213 | nRot | 1 |
Heavy Atom Molecular Weight | 142.093 | nRig | 9 |
Exact Molecular Weight | 157.11 | nRing | 2 |
Solubility: LogS | 0.313 | nHRing | 2 |
Solubility: LogP | -0.864 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 8 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 26.0659 |
nHD | 2 | BPOL | 16.7581 |
QED | 0.536 |
Synth | 3.782 |
Natural Product Likeliness | 2.051 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.041 |
HIA | 0.204 |
CACO-2 | -4.845 |
MDCK | 0.000335686 |
BBB | 0.304 |
PPB | 0.0936652 |
VDSS | 1.254 |
FU | 0.920707 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.829 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.727 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.24 |
CL | 7.487 |
T12 | 0.672 |
hERG | 0.014 |
Ames | 0.016 |
ROA | 0.031 |
SkinSen | 0.15 |
Carcinogencity | 0.264 |
EI | 0.092 |
Respiratory | 0.744 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.914913 |