Chemoinformaics analysis of 3-[14-HYDROXY-3-[4-HYDROXY-6-METHYL-5-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2H-FURAN-5-ONE
Molecular Weight | 666.805 | nRot | 6 |
Heavy Atom Molecular Weight | 612.373 | nRig | 37 |
Exact Molecular Weight | 666.362 | nRing | 7 |
Solubility: LogS | -3.183 | nHRing | 3 |
Solubility: LogP | 1.809 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 104.081 |
nHD | 6 | BPOL | 63.7212 |
QED | 0.22 |
Synth | 5.63 |
Natural Product Likeliness | 2.552 |
NR-PPAR-gamma | 0.659 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0.024 |
HIA | 0.862 |
CACO-2 | -5.67 |
MDCK | 0.0000606 |
BBB | 0.093 |
PPB | 0.935823 |
VDSS | 0.663 |
FU | 0.0668472 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.406 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.31 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.155 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.108 |
CL | 5.959 |
T12 | 0.064 |
hERG | 0.193 |
Ames | 0.09 |
ROA | 0.989 |
SkinSen | 0.047 |
Carcinogencity | 0.073 |
EI | 0.004 |
Respiratory | 0.9 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.762579 |