Chemoinformaics analysis of (2r)-2-[(1s)-1-[(4s,5r,6s,8r,9s,10r,13s,14r,17s)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4h-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Molecular Weight | 539.065 | nRot | 2 |
Heavy Atom Molecular Weight | 499.753 | nRig | 29 |
Exact Molecular Weight | 538.233 | nRing | 5 |
Solubility: LogS | -4.185 | nHRing | 1 |
Solubility: LogP | 2.245 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 81.3609 |
nHD | 5 | BPOL | 43.1071 |
QED | 0.31 |
Synth | 5.622 |
Natural Product Likeliness | 2.772 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.76 |
Pgp-sub | 0.983 |
HIA | 0.013 |
CACO-2 | -5.198 |
MDCK | 0.0000145 |
BBB | 0.995 |
PPB | 0.705102 |
VDSS | 0.557 |
FU | 0.198166 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.671 |
CYP3a4-sub | 0.926 |
CL | 3.148 |
T12 | 0.76 |
hERG | 0.04 |
Ames | 0.227 |
ROA | 0.089 |
SkinSen | 0.152 |
Carcinogencity | 0.978 |
EI | 0.017 |
Respiratory | 0.935 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.708121 |