Chemoinformaics analysis of ANEMONIN
Molecular Weight | 192.17 | nRot | 0 |
Heavy Atom Molecular Weight | 184.106 | nRig | 16 |
Exact Molecular Weight | 192.042 | nRing | 3 |
Solubility: LogS | -1.301 | nHRing | 2 |
Solubility: LogP | 0.228 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 25.2423 |
nHD | 0 | BPOL | 13.2337 |
QED | 0.524 |
Synth | 5.301 |
Natural Product Likeliness | 1.969 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.713 |
MDCK | 0.0000273 |
BBB | 0.977 |
PPB | 0.504211 |
VDSS | 0.596 |
FU | 0.514656 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.367 |
CYP2c19-inh | 0.25 |
CYP2c19-sub | 0.461 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.334 |
CYP2d6-sub | 0.041 |
CYP3a4-inh | 0.326 |
CYP3a4-sub | 0.664 |
CL | 7.071 |
T12 | 0.776 |
hERG | 0.013 |
Ames | 0.013 |
ROA | 0.799 |
SkinSen | 0.963 |
Carcinogencity | 0.254 |
EI | 0.186 |
Respiratory | 0.743 |
NR-Aromatase | 0.841 |
Antiviral | No |
Prediction | 0.880316 |