Chemoinformaics analysis of 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,12,14-TRIHYDROXY-10-(HYDROXYMETHYL)-13-METHYL-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 | 406.519 | nRot | 2 |
Heavy Atom Molecular Weight | 372.247 | nRig | 25 |
Exact Molecular Weight | 406.236 | nRing | 5 |
Solubility: LogS | -3.722 | nHRing | 1 |
Solubility: LogP | 1.433 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 65.893 |
nHD | 4 | BPOL | 36.713 |
QED | 0.516 |
Synth | 5.119 |
Natural Product Likeliness | 2.904 |
NR-PPAR-gamma | 0.274 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.114 |
HIA | 0.819 |
CACO-2 | -5.52 |
MDCK | 0.0000162 |
BBB | 0.967 |
PPB | 0.719028 |
VDSS | 1.455 |
FU | 0.293006 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.218 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.414 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.562 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.376 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.149 |
CL | 13.806 |
T12 | 0.228 |
hERG | 0.053 |
Ames | 0.02 |
ROA | 0.971 |
SkinSen | 0.223 |
Carcinogencity | 0.289 |
EI | 0.01 |
Respiratory | 0.93 |
NR-Aromatase | 0.428 |
Antiviral | Yes |
Prediction | 0.733323 |