Chemoinformaics analysis of Mandshurin
Molecular Weight | 384.337 | nRot | 5 |
Heavy Atom Molecular Weight | 364.177 | nRig | 18 |
Exact Molecular Weight | 384.106 | nRing | 3 |
Solubility: LogS | -1.826 | nHRing | 2 |
Solubility: LogP | -0.281 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 49.7459 |
nHD | 4 | BPOL | 29.6121 |
QED | 0.473 |
Synth | 3.748 |
Natural Product Likeliness | 1.788 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.285 |
HIA | 0.181 |
CACO-2 | -5.591 |
MDCK | 0.0000447 |
BBB | 0.394 |
PPB | 0.406718 |
VDSS | 0.702 |
FU | 0.33405 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.687 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.414 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.318 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.064 |
CL | 4.074 |
T12 | 0.649 |
hERG | 0.39 |
Ames | 0.152 |
ROA | 0.043 |
SkinSen | 0.191 |
Carcinogencity | 0.066 |
EI | 0.027 |
Respiratory | 0.017 |
NR-Aromatase | 0.368 |
Antiviral | Yes |
Prediction | 0.612776 |