Chemoinformaics analysis of [6-(DIMETHYLAMINO)-9-PHENYLXANTHEN-3-YLIDENE]-DIMETHYLAZANIUM;CHLORIDE
Molecular Weight | 378.903 | nRot | 2 |
Heavy Atom Molecular Weight | 355.719 | nRig | 3 |
Exact Molecular Weight | 378.15 | nRing | 4 |
Solubility: LogS | -5.821 | nHRing | 1 |
Solubility: LogP | 7.438 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 20 |
No. of Oxygen atom | 1 | No. of Arom Bond | 21 |
nHA | 2 | APOL | 58.9282 |
nHD | 0 | BPOL | 28.2298 |
QED | 0.255 |
Synth | 2.297 |
Natural Product Likeliness | 1.079 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.801 |
MDCK | 0.0000209 |
BBB | 0.114 |
PPB | 0.987489 |
VDSS | 0.807 |
FU | 0.014944 |
CYP1A2-inh | 0.331 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.365 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.015 |
CL | 3.093 |
T12 | 0.494 |
hERG | 0.015 |
Ames | 0.009 |
ROA | 0.008 |
SkinSen | 0.965 |
Carcinogencity | 0.123 |
EI | 0.976 |
Respiratory | 0.776 |
NR-Aromatase | 0.473 |
Antiviral | No |
Prediction | 0.536433 |