Chemoinformaics analysis of ARCTINONE-A-ACETATE
Molecular Weight | 304.392 | nRot | 4 |
Heavy Atom Molecular Weight | 292.296 | nRig | 13 |
Exact Molecular Weight | 304.023 | nRing | 2 |
Solubility: LogS | -4.553 | nHRing | 2 |
Solubility: LogP | 4.024 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 41.2575 |
nHD | 0 | BPOL | 20.4305 |
QED | 0.492 |
Synth | 2.768 |
Natural Product Likeliness | 0.751 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.2 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.324 |
MDCK | 0.0000141 |
BBB | 0.006 |
PPB | 1.00282 |
VDSS | 1.245 |
FU | 0.0188536 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.294 |
CYP2c19-inh | 0.944 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.93 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.592 |
CYP2d6-sub | 0.42 |
CYP3a4-inh | 0.875 |
CYP3a4-sub | 0.46 |
CL | 1.135 |
T12 | 0.022 |
hERG | 0.006 |
Ames | 0.844 |
ROA | 0.07 |
SkinSen | 0.791 |
Carcinogencity | 0.801 |
EI | 0.746 |
Respiratory | 0.194 |
NR-Aromatase | 0.772 |
Antiviral | Yes |
Prediction | 0.623168 |