Chemoinformaics analysis of xylosmacin
Molecular Weight | 406.387 | nRot | 6 |
Heavy Atom Molecular Weight | 384.211 | nRig | 19 |
Exact Molecular Weight | 406.126 | nRing | 3 |
Solubility: LogS | -2.302 | nHRing | 1 |
Solubility: LogP | 0.83 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 55.2874 |
nHD | 5 | BPOL | 28.1466 |
QED | 0.416 |
Synth | 3.488 |
Natural Product Likeliness | 1.361 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.011 |
HIA | 0.84 |
CACO-2 | -5.786 |
MDCK | 0.0000485 |
BBB | 0.796 |
PPB | 0.911611 |
VDSS | 0.385 |
FU | 0.0906808 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.29 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.066 |
CL | 5.924 |
T12 | 0.818 |
hERG | 0.025 |
Ames | 0.206 |
ROA | 0.014 |
SkinSen | 0.09 |
Carcinogencity | 0.645 |
EI | 0.073 |
Respiratory | 0.014 |
NR-Aromatase | 0.486 |
Antiviral | Yes |
Prediction | 0.578263 |