Chemoinformaics analysis of ILLURINIC-ACID
Molecular Weight | 322.489 | nRot | 6 |
Heavy Atom Molecular Weight | 288.217 | nRig | 13 |
Exact Molecular Weight | 322.251 | nRing | 2 |
Solubility: LogS | -4.423 | nHRing | 0 |
Solubility: LogP | 3.792 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 58.477 |
nHD | 2 | BPOL | 34.977 |
QED | 0.7 |
Synth | 4.154 |
Natural Product Likeliness | 2.974 |
NR-PPAR-gamma | 0.185 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.058 |
MDCK | 0.000013 |
BBB | 0.817 |
PPB | 0.911614 |
VDSS | 0.52 |
FU | 0.0692236 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.494 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.37 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.246 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.1 |
CL | 1.341 |
T12 | 0.233 |
hERG | 0.003 |
Ames | 0.01 |
ROA | 0.062 |
SkinSen | 0.146 |
Carcinogencity | 0.043 |
EI | 0.134 |
Respiratory | 0.654 |
NR-Aromatase | 0.034 |
Antiviral | Yes |
Prediction | 0.59833 |