Chemoinformaics analysis of Marrubiin
Molecular Weight | 332.44 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 20 |
Exact Molecular Weight | 332.199 | nRing | 4 |
Solubility: LogS | -4.507 | nHRing | 2 |
Solubility: LogP | 3.796 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 55.2782 |
nHD | 1 | BPOL | 32.4298 |
QED | 0.857 |
Synth | 4.667 |
Natural Product Likeliness | 3.2 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.937 |
MDCK | 0.000025 |
BBB | 0.097 |
PPB | 0.955046 |
VDSS | 1.849 |
FU | 0.0514865 |
CYP1A2-inh | 0.078 |
CYP1A2-sub | 0.216 |
CYP2c19-inh | 0.718 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.64 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.155 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.902 |
CYP3a4-sub | 0.442 |
CL | 11.901 |
T12 | 0.17 |
hERG | 0.151 |
Ames | 0.011 |
ROA | 0.914 |
SkinSen | 0.166 |
Carcinogencity | 0.746 |
EI | 0.064 |
Respiratory | 0.958 |
NR-Aromatase | 0.808 |
Antiviral | No |
Prediction | 0.617144 |