Chemoinformaics analysis of NIGRACIN
Molecular Weight | 406.387 | nRot | 6 |
Heavy Atom Molecular Weight | 384.211 | nRig | 19 |
Exact Molecular Weight | 406.126 | nRing | 3 |
Solubility: LogS | -2.39 | nHRing | 1 |
Solubility: LogP | 0.753 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 55.2874 |
nHD | 5 | BPOL | 28.1466 |
QED | 0.416 |
Synth | 3.513 |
Natural Product Likeliness | 1.4 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.017 |
HIA | 0.799 |
CACO-2 | -6.009 |
MDCK | 0.0000461 |
BBB | 0.753 |
PPB | 0.866954 |
VDSS | 0.413 |
FU | 0.17011 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.071 |
CL | 5.492 |
T12 | 0.843 |
hERG | 0.057 |
Ames | 0.166 |
ROA | 0.028 |
SkinSen | 0.092 |
Carcinogencity | 0.368 |
EI | 0.052 |
Respiratory | 0.011 |
NR-Aromatase | 0.218 |
Antiviral | Yes |
Prediction | 0.58511 |