Chemoinformaics analysis of Meliacarpinin E
Molecular Weight | 690.783 | nRot | 5 |
Heavy Atom Molecular Weight | 640.383 | nRig | 37 |
Exact Molecular Weight | 690.325 | nRing | 8 |
Solubility: LogS | -4.469 | nHRing | 5 |
Solubility: LogP | 2.62 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 36 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 103.886 |
nHD | 3 | BPOL | 65.7843 |
QED | 0.282 |
Synth | 7.63 |
Natural Product Likeliness | 3.222 |
NR-PPAR-gamma | 0.919 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.928 |
HIA | 0.03 |
CACO-2 | -5.241 |
MDCK | 0.0000541 |
BBB | 0.422 |
PPB | 0.570558 |
VDSS | 1.849 |
FU | 0.177062 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.993 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.817 |
CYP3a4-sub | 0.849 |
CL | 2.175 |
T12 | 0.008 |
hERG | 0.305 |
Ames | 0.871 |
ROA | 0.96 |
SkinSen | 0.016 |
Carcinogencity | 0.347 |
EI | 0.01 |
Respiratory | 0.982 |
NR-Aromatase | 0.852 |
Antiviral | Yes |
Prediction | 0.851532 |