Chemoinformaics analysis of Dysoxin
Molecular Weight | 662.908 | nRot | 6 |
Heavy Atom Molecular Weight | 604.444 | nRig | 37 |
Exact Molecular Weight | 662.418 | nRing | 7 |
Solubility: LogS | -5.145 | nHRing | 1 |
Solubility: LogP | 5.081 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 112.758 |
nHD | 2 | BPOL | 65.13 |
QED | 0.247 |
Synth | 5.465 |
Natural Product Likeliness | 2.76 |
NR-PPAR-gamma | 0.963 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.011 |
HIA | 0.008 |
CACO-2 | -5.073 |
MDCK | 0.0000381 |
BBB | 0.628 |
PPB | 0.996794 |
VDSS | 1.392 |
FU | 0.0221568 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.107 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.597 |
CL | 4.564 |
T12 | 0.016 |
hERG | 0.539 |
Ames | 0.012 |
ROA | 0.038 |
SkinSen | 0.302 |
Carcinogencity | 0.018 |
EI | 0.01 |
Respiratory | 0.946 |
NR-Aromatase | 0.798 |
Antiviral | Yes |
Prediction | 0.814039 |