Chemoinformaics analysis of 6,7-DEHYDROROYLEANONE
Molecular Weight | 314.425 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 314.188 | nRing | 3 |
Solubility: LogS | -4.145 | nHRing | 0 |
Solubility: LogP | 5.492 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 53.1426 |
nHD | 1 | BPOL | 27.8194 |
QED | 0.508 |
Synth | 4.261 |
Natural Product Likeliness | 2.565 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.292 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.861 |
MDCK | 0.0000253 |
BBB | 0.02 |
PPB | 1.00041 |
VDSS | 3.26 |
FU | 0.017513 |
CYP1A2-inh | 0.513 |
CYP1A2-sub | 0.654 |
CYP2c19-inh | 0.277 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.495 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.422 |
CYP2d6-sub | 0.51 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.33 |
CL | 8.343 |
T12 | 0.156 |
hERG | 0.024 |
Ames | 0.083 |
ROA | 0.253 |
SkinSen | 0.937 |
Carcinogencity | 0.311 |
EI | 0.886 |
Respiratory | 0.934 |
NR-Aromatase | 0.876 |
Antiviral | No |
Prediction | 0.709933 |