Chemoinformaics analysis of ACONINE
Molecular Weight | 499.601 | nRot | 6 |
Heavy Atom Molecular Weight | 458.273 | nRig | 24 |
Exact Molecular Weight | 499.278 | nRing | 6 |
Solubility: LogS | -2.097 | nHRing | 1 |
Solubility: LogP | -0.459 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 77.4065 |
nHD | 5 | BPOL | 49.7855 |
QED | 0.285 |
Synth | 7.476 |
Natural Product Likeliness | 3.313 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.971 |
HIA | 0.99 |
CACO-2 | -5.564 |
MDCK | 0.000101059 |
BBB | 0.092 |
PPB | 0.121028 |
VDSS | 0.903 |
FU | 0.734856 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.236 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.686 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.109 |
CL | 2.016 |
T12 | 0.016 |
hERG | 0.073 |
Ames | 0.082 |
ROA | 0.328 |
SkinSen | 0.031 |
Carcinogencity | 0.009 |
EI | 0.002 |
Respiratory | 0.98 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.728247 |