Chemoinformaics analysis of MAESANINE
Molecular Weight | 362.51 | nRot | 14 |
Heavy Atom Molecular Weight | 328.238 | nRig | 8 |
Exact Molecular Weight | 362.246 | nRing | 1 |
Solubility: LogS | -4.485 | nHRing | 0 |
Solubility: LogP | 6.631 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 62.619 |
nHD | 1 | BPOL | 37.581 |
QED | 0.174 |
Synth | 2.79 |
Natural Product Likeliness | 1.514 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.009 |
HIA | 0.006 |
CACO-2 | -4.799 |
MDCK | 0.0000215 |
BBB | 0.053 |
PPB | 0.993465 |
VDSS | 6.051 |
FU | 0.0216735 |
CYP1A2-inh | 0.845 |
CYP1A2-sub | 0.32 |
CYP2c19-inh | 0.626 |
CYP2c19-sub | 0.104 |
CYP2c9-inh | 0.541 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.714 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.242 |
CYP3a4-sub | 0.042 |
CL | 9.169 |
T12 | 0.638 |
hERG | 0.014 |
Ames | 0.087 |
ROA | 0.043 |
SkinSen | 0.976 |
Carcinogencity | 0.247 |
EI | 0.931 |
Respiratory | 0.318 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.71845 |