Chemoinformaics analysis of Gnidimacrin
Molecular Weight | 774.904 | nRot | 7 |
Heavy Atom Molecular Weight | 720.472 | nRig | 48 |
Exact Molecular Weight | 774.362 | nRing | 9 |
Solubility: LogS | -3.166 | nHRing | 4 |
Solubility: LogP | 6.1 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 44 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 119.111 |
nHD | 4 | BPOL | 66.3252 |
QED | 0.179 |
Synth | 7.952 |
Natural Product Likeliness | 2.163 |
NR-PPAR-gamma | 0.661 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.893 |
HIA | 0.068 |
CACO-2 | -5.238 |
MDCK | 0.0000468 |
BBB | 0.115 |
PPB | 0.992334 |
VDSS | 1.927 |
FU | 0.0164667 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.762 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.888 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.673 |
CYP3a4-sub | 0.169 |
CL | 9.025 |
T12 | 0.238 |
hERG | 0.543 |
Ames | 0.027 |
ROA | 0.061 |
SkinSen | 0.232 |
Carcinogencity | 0.054 |
EI | 0.009 |
Respiratory | 0.984 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.913617 |