Chemoinformaics analysis of Mansonone H
Molecular Weight | 258.273 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 15 |
Exact Molecular Weight | 258.089 | nRing | 3 |
Solubility: LogS | -3.146 | nHRing | 1 |
Solubility: LogP | 4.602 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 37.5931 |
nHD | 1 | BPOL | 17.5169 |
QED | 0.634 |
Synth | 3.299 |
Natural Product Likeliness | 1.382 |
NR-PPAR-gamma | 0.406 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.056 |
CACO-2 | -4.968 |
MDCK | 0.000014 |
BBB | 0.007 |
PPB | 0.978255 |
VDSS | 0.869 |
FU | 0.0340202 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.127 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.564 |
CYP2c9-sub | 0.429 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.134 |
CYP3a4-sub | 0.196 |
CL | 10.376 |
T12 | 0.779 |
hERG | 0.041 |
Ames | 0.404 |
ROA | 0.799 |
SkinSen | 0.927 |
Carcinogencity | 0.889 |
EI | 0.932 |
Respiratory | 0.53 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.686155 |