Chemoinformaics analysis of ROYLEANONE
Molecular Weight | 316.441 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 16 |
Exact Molecular Weight | 316.204 | nRing | 3 |
Solubility: LogS | -4.39 | nHRing | 0 |
Solubility: LogP | 5.086 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 51 | 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 | 28 | 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 | 54.4762 |
nHD | 1 | BPOL | 29.8258 |
QED | 0.502 |
Synth | 4.178 |
Natural Product Likeliness | 2.304 |
NR-PPAR-gamma | 0.969 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.62 |
Pgp-sub | 0.001 |
HIA | 0.028 |
CACO-2 | -4.819 |
MDCK | 0.0000228 |
BBB | 0.084 |
PPB | 1.00353 |
VDSS | 5.079 |
FU | 0.0169539 |
CYP1A2-inh | 0.249 |
CYP1A2-sub | 0.901 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.369 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.518 |
CYP2d6-sub | 0.597 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.435 |
CL | 3.863 |
T12 | 0.157 |
hERG | 0.019 |
Ames | 0.064 |
ROA | 0.137 |
SkinSen | 0.93 |
Carcinogencity | 0.167 |
EI | 0.886 |
Respiratory | 0.935 |
NR-Aromatase | 0.933 |
Antiviral | No |
Prediction | 0.729545 |