Chemoinformaics analysis of Monomelittoside
Molecular Weight | 362.331 | nRot | 4 |
Heavy Atom Molecular Weight | 340.155 | nRig | 16 |
Exact Molecular Weight | 362.121 | nRing | 3 |
Solubility: LogS | -1.432 | nHRing | 2 |
Solubility: LogP | -2.045 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 47.7394 |
nHD | 7 | BPOL | 27.2786 |
QED | 0.247 |
Synth | 5.071 |
Natural Product Likeliness | 3.044 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.988 |
HIA | 0.876 |
CACO-2 | -5.894 |
MDCK | 0.000129172 |
BBB | 0.215 |
PPB | 0.203138 |
VDSS | 0.326 |
FU | 0.612636 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.018 |
CL | 1.15 |
T12 | 0.769 |
hERG | 0.059 |
Ames | 0.137 |
ROA | 0.075 |
SkinSen | 0.219 |
Carcinogencity | 0.792 |
EI | 0.071 |
Respiratory | 0.958 |
NR-Aromatase | 0.087 |
Antiviral | Yes |
Prediction | 0.677718 |