Chemoinformaics analysis of MITRAGYNALINE
Molecular Weight | 380.4 | nRot | 4 |
Heavy Atom Molecular Weight | 360.24 | nRig | 23 |
Exact Molecular Weight | 380.137 | nRing | 4 |
Solubility: LogS | -5.791 | nHRing | 3 |
Solubility: LogP | 3.521 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 54.6159 |
nHD | 1 | BPOL | 28.4201 |
QED | 0.555 |
Synth | 3.013 |
Natural Product Likeliness | 0.256 |
NR-PPAR-gamma | 0.135 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.149 |
Pgp-sub | 0.012 |
HIA | 0.075 |
CACO-2 | -5.196 |
MDCK | 0.0000124 |
BBB | 0.344 |
PPB | 0.953562 |
VDSS | 0.876 |
FU | 0.0344922 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.895 |
CYP2c19-sub | 0.237 |
CYP2c9-inh | 0.895 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.611 |
CYP2d6-sub | 0.782 |
CYP3a4-inh | 0.798 |
CYP3a4-sub | 0.231 |
CL | 5.236 |
T12 | 0.216 |
hERG | 0.038 |
Ames | 0.395 |
ROA | 0.025 |
SkinSen | 0.488 |
Carcinogencity | 0.055 |
EI | 0.071 |
Respiratory | 0.888 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.572584 |