Chemoinformaics analysis of Mexogenin
Molecular Weight | 446.628 | nRot | 0 |
Heavy Atom Molecular Weight | 404.292 | nRig | 31 |
Exact Molecular Weight | 446.303 | nRing | 6 |
Solubility: LogS | -4.401 | nHRing | 2 |
Solubility: LogP | 3.953 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 77.1053 |
nHD | 2 | BPOL | 46.4747 |
QED | 0.589 |
Synth | 5.551 |
Natural Product Likeliness | 3.343 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.997 |
HIA | 0.013 |
CACO-2 | -4.916 |
MDCK | 0.000014 |
BBB | 0.583 |
PPB | 0.805701 |
VDSS | 1.246 |
FU | 0.0683951 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.674 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.569 |
CYP3a4-sub | 0.385 |
CL | 15.967 |
T12 | 0.353 |
hERG | 0.911 |
Ames | 0.062 |
ROA | 0.379 |
SkinSen | 0.932 |
Carcinogencity | 0.519 |
EI | 0.19 |
Respiratory | 0.98 |
NR-Aromatase | 0.535 |
Antiviral | Yes |
Prediction | 0.790992 |