Chemoinformaics analysis of AC1L4PUZ
Molecular Weight | 470.606 | nRot | 2 |
Heavy Atom Molecular Weight | 432.302 | nRig | 31 |
Exact Molecular Weight | 470.267 | nRing | 6 |
Solubility: LogS | -4.581 | nHRing | 2 |
Solubility: LogP | 3.778 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 76.9101 |
nHD | 2 | BPOL | 43.3299 |
QED | 0.486 |
Synth | 5.738 |
Natural Product Likeliness | 3.109 |
NR-PPAR-gamma | 0.621 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.931 |
MDCK | 0.0000216 |
BBB | 0.997 |
PPB | 0.85991 |
VDSS | 1.393 |
FU | 0.0851691 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.606 |
CYP2c19-inh | 0.132 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.246 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.601 |
CYP3a4-inh | 0.555 |
CYP3a4-sub | 0.888 |
CL | 20.003 |
T12 | 0.257 |
hERG | 0.014 |
Ames | 0.039 |
ROA | 0.745 |
SkinSen | 0.024 |
Carcinogencity | 0.304 |
EI | 0.017 |
Respiratory | 0.802 |
NR-Aromatase | 0.744 |
Antiviral | Yes |
Prediction | 0.83221 |