Chemoinformaics analysis of (2S)-1-[(2Z)-2-[(2S)-2,6-DICARBOXY-2,3-DIHYDRO-1H-PYRIDIN-4-YLIDENE]ETHYLIDENE]-6-HYDROXY-5-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-2,3-DIHYDROINDOL-1-IUM-2-CARBOXYLATE
Molecular Weight | 550.473 | nRot | 7 |
Heavy Atom Molecular Weight | 524.265 | nRig | 2 |
Exact Molecular Weight | 550.143 | nRing | 4 |
Solubility: LogS | -1.348 | nHRing | 3 |
Solubility: LogP | -3.341 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 70.0426 |
nHD | 8 | BPOL | 35.3074 |
QED | 0.495 |
Synth | 2.317 |
Natural Product Likeliness | 1.22 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.035 |
HIA | 0.301 |
CACO-2 | -5.977 |
MDCK | 0.00424811 |
BBB | 0.513 |
PPB | 0.160329 |
VDSS | 0.332 |
FU | 0.758816 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.546 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.006 |
CL | 8.663 |
T12 | 0.691 |
hERG | 0.012 |
Ames | 0.021 |
ROA | 0.025 |
SkinSen | 0.138 |
Carcinogencity | 0.076 |
EI | 0.107 |
Respiratory | 0.115 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.796264 |