Chemoinformaics analysis of Acoforine
Molecular Weight | 491.669 | nRot | 8 |
Heavy Atom Molecular Weight | 446.309 | nRig | 25 |
Exact Molecular Weight | 491.325 | nRing | 6 |
Solubility: LogS | -4.229 | nHRing | 1 |
Solubility: LogP | 3.135 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 82.6777 |
nHD | 0 | BPOL | 56.4023 |
QED | 0.483 |
Synth | 7.118 |
Natural Product Likeliness | 3.421 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.9 |
Pgp-sub | 0.98 |
HIA | 0.008 |
CACO-2 | -5.268 |
MDCK | 0.0000691 |
BBB | 0.052 |
PPB | 0.222371 |
VDSS | 1.324 |
FU | 0.482015 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.388 |
CYP3a4-sub | 0.653 |
CL | 9.204 |
T12 | 0.248 |
hERG | 0.581 |
Ames | 0.008 |
ROA | 0.794 |
SkinSen | 0.32 |
Carcinogencity | 0.084 |
EI | 0.011 |
Respiratory | 0.981 |
NR-Aromatase | 0.237 |
Antiviral | Yes |
Prediction | 0.753071 |