Chemoinformaics analysis of Manghaslin
Molecular Weight | 756.663 | nRot | 8 |
Heavy Atom Molecular Weight | 716.343 | nRig | 36 |
Exact Molecular Weight | 756.211 | nRing | 6 |
Solubility: LogS | -3.375 | nHRing | 4 |
Solubility: LogP | -1.37 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 20 | No. of Arom Bond | 17 |
nHA | 20 | APOL | 97.8217 |
nHD | 12 | BPOL | 53.1483 |
QED | 0.103 |
Synth | 5.398 |
Natural Product Likeliness | 1.89 |
NR-PPAR-gamma | 0.96 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.99 |
HIA | 0.983 |
CACO-2 | -6.374 |
MDCK | 0.000102316 |
BBB | 0.143 |
PPB | 0.804457 |
VDSS | 0.613 |
FU | 0.258762 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.242 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | 0.648 |
T12 | 0.385 |
hERG | 0.008 |
Ames | 0.662 |
ROA | 0.038 |
SkinSen | 0.016 |
Carcinogencity | 0.08 |
EI | 0.005 |
Respiratory | 0.009 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.773719 |