Chemoinformaics analysis of 4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one
Molecular Weight | 534.69 | nRot | 4 |
Heavy Atom Molecular Weight | 488.322 | nRig | 31 |
Exact Molecular Weight | 534.319 | nRing | 6 |
Solubility: LogS | -4.177 | nHRing | 2 |
Solubility: LogP | 3.257 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 87.1885 |
nHD | 3 | BPOL | 53.9595 |
QED | 0.423 |
Synth | 5.333 |
Natural Product Likeliness | 2.542 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.055 |
Pgp-sub | 0.997 |
HIA | 0.027 |
CACO-2 | -5.557 |
MDCK | 0.0000313 |
BBB | 0.164 |
PPB | 0.921064 |
VDSS | 0.732 |
FU | 0.0743994 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.641 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.613 |
CYP3a4-sub | 0.574 |
CL | 8.581 |
T12 | 0.157 |
hERG | 0.622 |
Ames | 0.106 |
ROA | 0.922 |
SkinSen | 0.466 |
Carcinogencity | 0.772 |
EI | 0.011 |
Respiratory | 0.964 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.668832 |