Chemoinformaics analysis of Magnocurarine
Molecular Weight | 314.405 | nRot | 3 |
Heavy Atom Molecular Weight | 290.213 | nRig | 17 |
Exact Molecular Weight | 314.175 | nRing | 3 |
Solubility: LogS | 0.405 | nHRing | 1 |
Solubility: LogP | -1.072 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 51.239 |
nHD | 2 | BPOL | 28.093 |
QED | 0.856 |
Synth | 3.155 |
Natural Product Likeliness | 1.661 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.991 |
HIA | 0.992 |
CACO-2 | -5.517 |
MDCK | 0.00000582 |
BBB | 0.224 |
PPB | 0.442556 |
VDSS | 2.817 |
FU | 0.518526 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.446 |
CL | 3.921 |
T12 | 0.952 |
hERG | 0.161 |
Ames | 0.035 |
ROA | 0.373 |
SkinSen | 0.493 |
Carcinogencity | 0.054 |
EI | 0.02 |
Respiratory | 0.427 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.676792 |