Chemoinformaics analysis of Dtxsid30965032
Molecular Weight | 677.832 | nRot | 5 |
Heavy Atom Molecular Weight | 622.392 | nRig | 35 |
Exact Molecular Weight | 677.378 | nRing | 7 |
Solubility: LogS | -3.732 | nHRing | 3 |
Solubility: LogP | 3.447 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 55 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 36 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 106.716 |
nHD | 4 | BPOL | 66.4344 |
QED | 0.247 |
Synth | 7.308 |
Natural Product Likeliness | 2.957 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.983 |
HIA | 0.224 |
CACO-2 | -5.158 |
MDCK | 0.000163806 |
BBB | 0.081 |
PPB | 0.666254 |
VDSS | 0.942 |
FU | 0.291206 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.639 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.308 |
CYP3a4-sub | 0.403 |
CL | 2.935 |
T12 | 0.033 |
hERG | 0.742 |
Ames | 0.021 |
ROA | 0.798 |
SkinSen | 0.211 |
Carcinogencity | 0.405 |
EI | 0.008 |
Respiratory | 0.976 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.849606 |