Chemoinformaics analysis of (+)-Arnicenone
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 218.167 | nRing | 3 |
Solubility: LogS | -4.585 | nHRing | 0 |
Solubility: LogP | 2.901 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.566 |
Synth | 5.302 |
Natural Product Likeliness | 2.461 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.094 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.746 |
MDCK | 0.0000186 |
BBB | 0.963 |
PPB | 0.69683 |
VDSS | 1.236 |
FU | 0.262898 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.669 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.186 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.458 |
CYP3a4-sub | 0.679 |
CL | 9.479 |
T12 | 0.577 |
hERG | 0.011 |
Ames | 0.018 |
ROA | 0.213 |
SkinSen | 0.255 |
Carcinogencity | 0.902 |
EI | 0.969 |
Respiratory | 0.934 |
NR-Aromatase | 0.836 |
Antiviral | Yes |
Prediction | 0.839098 |