Chemoinformaics analysis of Mukonal
Molecular Weight | 211.22 | nRot | 1 |
Heavy Atom Molecular Weight | 202.148 | nRig | 16 |
Exact Molecular Weight | 211.063 | nRing | 3 |
Solubility: LogS | -4.355 | nHRing | 1 |
Solubility: LogP | 3.302 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 30.4151 |
nHD | 2 | BPOL | 10.4669 |
QED | 0.608 |
Synth | 2.252 |
Natural Product Likeliness | 0.837 |
NR-PPAR-gamma | 0.392 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.147 |
CACO-2 | -4.93 |
MDCK | 0.00000724 |
BBB | 0.666 |
PPB | 0.945104 |
VDSS | 0.641 |
FU | 0.0259743 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.29 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.165 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.41 |
CYP2d6-sub | 0.831 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.127 |
CL | 4.061 |
T12 | 0.584 |
hERG | 0.021 |
Ames | 0.68 |
ROA | 0.042 |
SkinSen | 0.926 |
Carcinogencity | 0.594 |
EI | 0.991 |
Respiratory | 0.974 |
NR-Aromatase | 0.268 |
Antiviral | Yes |
Prediction | 0.700594 |