Chemoinformaics analysis of Macelignan
Molecular Weight | 328.408 | nRot | 6 |
Heavy Atom Molecular Weight | 304.216 | nRig | 16 |
Exact Molecular Weight | 328.167 | nRing | 3 |
Solubility: LogS | -5.778 | nHRing | 1 |
Solubility: LogP | 4.657 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | 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 | 20 | 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 | 52.611 |
nHD | 1 | BPOL | 29.285 |
QED | 0.864 |
Synth | 2.927 |
Natural Product Likeliness | 0.64 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.92 |
Pgp-sub | 0.043 |
HIA | 0.002 |
CACO-2 | -4.843 |
MDCK | 0.0000207 |
BBB | 0.09 |
PPB | 0.991096 |
VDSS | 1.574 |
FU | 0.0108444 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.981 |
CYP2c19-sub | 0.552 |
CYP2c9-inh | 0.916 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.98 |
CYP2d6-sub | 0.937 |
CYP3a4-inh | 0.972 |
CYP3a4-sub | 0.838 |
CL | 18.556 |
T12 | 0.404 |
hERG | 0.103 |
Ames | 0.075 |
ROA | 0.02 |
SkinSen | 0.888 |
Carcinogencity | 0.881 |
EI | 0.407 |
Respiratory | 0.474 |
NR-Aromatase | 0.506 |
Antiviral | No |
Prediction | 0.745589 |