Chemoinformaics analysis of Unii-E695J9A64A
Molecular Weight | 309.433 | nRot | 1 |
Heavy Atom Molecular Weight | 284.233 | nRig | 23 |
Exact Molecular Weight | 309.196 | nRing | 6 |
Solubility: LogS | -0.226 | nHRing | 5 |
Solubility: LogP | 0.147 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 53.0718 |
nHD | 2 | BPOL | 27.9302 |
QED | 0.616 |
Synth | 5.664 |
Natural Product Likeliness | 1.959 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.998 |
CACO-2 | -5.625 |
MDCK | 0.0000184 |
BBB | 0.496 |
PPB | 0.475414 |
VDSS | 2.061 |
FU | 0.537644 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.268 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.679 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.426 |
CL | 4.25 |
T12 | 0.953 |
hERG | 0.008 |
Ames | 0.003 |
ROA | 0.95 |
SkinSen | 0.086 |
Carcinogencity | 0.932 |
EI | 0.096 |
Respiratory | 0.978 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.609174 |