Chemoinformaics analysis of Ichthynone
Molecular Weight | 408.406 | nRot | 3 |
Heavy Atom Molecular Weight | 388.246 | nRig | 27 |
Exact Molecular Weight | 408.121 | nRing | 5 |
Solubility: LogS | -5.671 | nHRing | 3 |
Solubility: LogP | 4.482 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 57.3599 |
nHD | 0 | BPOL | 31.3481 |
QED | 0.636 |
Synth | 2.981 |
Natural Product Likeliness | 1.779 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.935 |
MDCK | 0.0000304 |
BBB | 0.028 |
PPB | 0.911301 |
VDSS | 0.4 |
FU | 0.0852644 |
CYP1A2-inh | 0.479 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.954 |
CYP2c19-sub | 0.194 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.734 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.282 |
CL | 7.62 |
T12 | 0.197 |
hERG | 0.015 |
Ames | 0.114 |
ROA | 0.855 |
SkinSen | 0.1 |
Carcinogencity | 0.875 |
EI | 0.017 |
Respiratory | 0.865 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.691449 |