Chemoinformaics analysis of MAJURIN
Molecular Weight | 228.247 | nRot | 1 |
Heavy Atom Molecular Weight | 216.151 | nRig | 17 |
Exact Molecular Weight | 228.079 | nRing | 3 |
Solubility: LogS | -3.822 | nHRing | 2 |
Solubility: LogP | 2.729 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 33.7875 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.556 |
Synth | 3.163 |
Natural Product Likeliness | 1.82 |
NR-PPAR-gamma | 0.842 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.692 |
MDCK | 0.0000213 |
BBB | 0.032 |
PPB | 0.926875 |
VDSS | 1.112 |
FU | 0.065996 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.424 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.404 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.61 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.26 |
CYP3a4-sub | 0.315 |
CL | 12.398 |
T12 | 0.332 |
hERG | 0.014 |
Ames | 0.479 |
ROA | 0.272 |
SkinSen | 0.104 |
Carcinogencity | 0.95 |
EI | 0.125 |
Respiratory | 0.945 |
NR-Aromatase | 0.847 |
Antiviral | No |
Prediction | 0.653036 |