Chemoinformaics analysis of Dtxsid40962633
Molecular Weight | 316.397 | nRot | 1 |
Heavy Atom Molecular Weight | 292.205 | nRig | 24 |
Exact Molecular Weight | 316.167 | nRing | 5 |
Solubility: LogS | -4.418 | nHRing | 1 |
Solubility: LogP | 2.726 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 50.941 |
nHD | 1 | BPOL | 27.549 |
QED | 0.596 |
Synth | 6.151 |
Natural Product Likeliness | 3.474 |
NR-PPAR-gamma | 0.892 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -5.514 |
MDCK | 0.0000198 |
BBB | 0.723 |
PPB | 0.727015 |
VDSS | 0.323 |
FU | 0.205565 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.576 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.767 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.456 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.057 |
CL | 13.873 |
T12 | 0.106 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.88 |
SkinSen | 0.015 |
Carcinogencity | 0.722 |
EI | 0.041 |
Respiratory | 0.952 |
NR-Aromatase | 0.491 |
Antiviral | Yes |
Prediction | 0.642572 |