Chemoinformaics analysis of Phloraspine
Molecular Weight | 432.469 | nRot | 9 |
Heavy Atom Molecular Weight | 404.245 | nRig | 14 |
Exact Molecular Weight | 432.178 | nRing | 2 |
Solubility: LogS | -3.727 | nHRing | 0 |
Solubility: LogP | 5.578 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 63.4962 |
nHD | 5 | BPOL | 31.5618 |
QED | 0.373 |
Synth | 3.008 |
Natural Product Likeliness | 1.258 |
NR-PPAR-gamma | 0.79 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.599 |
Pgp-sub | 0.603 |
HIA | 0.694 |
CACO-2 | -5.663 |
MDCK | 0.00000973 |
BBB | 0.001 |
PPB | 0.986521 |
VDSS | 0.454 |
FU | 0.0153599 |
CYP1A2-inh | 0.224 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.273 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.752 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.289 |
CYP2d6-sub | 0.214 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.127 |
CL | 7.625 |
T12 | 0.458 |
hERG | 0.047 |
Ames | 0.302 |
ROA | 0.043 |
SkinSen | 0.952 |
Carcinogencity | 0.045 |
EI | 0.888 |
Respiratory | 0.066 |
NR-Aromatase | 0.737 |
Antiviral | Yes |
Prediction | 0.739765 |