Chemoinformaics analysis of Ac1lbm9q
Molecular Weight | 195.309 | nRot | 6 |
Heavy Atom Molecular Weight | 182.205 | nRig | 1 |
Exact Molecular Weight | 195.039 | nRing | 0 |
Solubility: LogS | -2.496 | nHRing | 0 |
Solubility: LogP | -1.697 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 27.1923 |
nHD | 2 | BPOL | 15.7997 |
QED | 0.492 |
Synth | 3.227 |
Natural Product Likeliness | 1.101 |
NR-PPAR-gamma | 0.304 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.018 |
CACO-2 | -5.208 |
MDCK | 0.0000207 |
BBB | 0.626 |
PPB | 0.226267 |
VDSS | 0.56 |
FU | 0.680847 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.329 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.383 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.061 |
CL | 12.791 |
T12 | 0.757 |
hERG | 0.029 |
Ames | 0.286 |
ROA | 0.778 |
SkinSen | 0.533 |
Carcinogencity | 0.343 |
EI | 0.161 |
Respiratory | 0.81 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.947502 |