Chemoinformaics analysis of ROSMARIQUINONE
Molecular Weight | 282.383 | nRot | 1 |
Heavy Atom Molecular Weight | 260.207 | nRig | 17 |
Exact Molecular Weight | 282.162 | nRing | 3 |
Solubility: LogS | -4 | nHRing | 0 |
Solubility: LogP | 6.113 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 48.0034 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.73 |
Synth | 2.894 |
Natural Product Likeliness | 1.455 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.883 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.862 |
MDCK | 0.0000151 |
BBB | 0.11 |
PPB | 0.992163 |
VDSS | 1.878 |
FU | 0.0154183 |
CYP1A2-inh | 0.937 |
CYP1A2-sub | 0.815 |
CYP2c19-inh | 0.633 |
CYP2c19-sub | 0.125 |
CYP2c9-inh | 0.462 |
CYP2c9-sub | 0.811 |
CYP2d6-inh | 0.62 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.154 |
CL | 3.245 |
T12 | 0.191 |
hERG | 0.027 |
Ames | 0.444 |
ROA | 0.369 |
SkinSen | 0.954 |
Carcinogencity | 0.153 |
EI | 0.92 |
Respiratory | 0.789 |
NR-Aromatase | 0.814 |
Antiviral | No |
Prediction | 0.550219 |