Chemoinformaics analysis of (1r,2s,4s,7s,9s,12r,14r,16s)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
Molecular Weight | 346.379 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 26 |
Exact Molecular Weight | 346.142 | nRing | 5 |
Solubility: LogS | -2.631 | nHRing | 3 |
Solubility: LogP | 1.453 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 51.2114 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.785 |
Synth | 4.827 |
Natural Product Likeliness | 3.132 |
NR-PPAR-gamma | 0.708 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.77 |
Pgp-sub | 0.011 |
HIA | 0.151 |
CACO-2 | -4.935 |
MDCK | 0.0000474 |
BBB | 0.949 |
PPB | 0.646872 |
VDSS | 2.083 |
FU | 0.395931 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.611 |
CYP2c9-inh | 0.089 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.426 |
CYP3a4-sub | 0.488 |
CL | 17.166 |
T12 | 0.188 |
hERG | 0.03 |
Ames | 0.012 |
ROA | 0.885 |
SkinSen | 0.041 |
Carcinogencity | 0.159 |
EI | 0.012 |
Respiratory | 0.948 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.604403 |