Chemoinformaics analysis of MALABARICONE-B
Molecular Weight | 342.435 | nRot | 10 |
Heavy Atom Molecular Weight | 316.227 | nRig | 13 |
Exact Molecular Weight | 342.183 | nRing | 2 |
Solubility: LogS | -3.367 | nHRing | 0 |
Solubility: LogP | 5.843 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 55.6146 |
nHD | 3 | BPOL | 26.9514 |
QED | 0.421 |
Synth | 2.118 |
Natural Product Likeliness | 0.537 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.902 |
MDCK | 0.000017 |
BBB | 0.052 |
PPB | 0.99054 |
VDSS | 0.719 |
FU | 0.0049589 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.765 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.691 |
CYP3a4-inh | 0.546 |
CYP3a4-sub | 0.185 |
CL | 8.176 |
T12 | 0.703 |
hERG | 0.055 |
Ames | 0.627 |
ROA | 0.343 |
SkinSen | 0.955 |
Carcinogencity | 0.251 |
EI | 0.979 |
Respiratory | 0.091 |
NR-Aromatase | 0.798 |
Antiviral | Yes |
Prediction | 0.604583 |