Chemoinformaics analysis of 3-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carb
Molecular Weight | 680.744 | nRot | 7 |
Heavy Atom Molecular Weight | 632.36 | nRig | 38 |
Exact Molecular Weight | 680.304 | nRing | 7 |
Solubility: LogS | -3.035 | nHRing | 3 |
Solubility: LogP | 0.072 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 100.014 |
nHD | 7 | BPOL | 58.5699 |
QED | 0.14 |
Synth | 5.91 |
Natural Product Likeliness | 2.421 |
NR-PPAR-gamma | 0.759 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.999 |
HIA | 0.991 |
CACO-2 | -6.441 |
MDCK | 0.0000244 |
BBB | 0.151 |
PPB | 0.696796 |
VDSS | 0.528 |
FU | 0.152681 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.584 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.259 |
CYP3a4-sub | 0.052 |
CL | 0.822 |
T12 | 0.634 |
hERG | 0.174 |
Ames | 0.161 |
ROA | 0.593 |
SkinSen | 0.572 |
Carcinogencity | 0.535 |
EI | 0.007 |
Respiratory | 0.93 |
NR-Aromatase | 0.934 |
Antiviral | Yes |
Prediction | 0.838968 |