Chemoinformaics analysis of (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-DIHYDROXY-4,4,9,13,14-PENTAMETHYL-17-[(2R)-2,5,6-TRIHYDROXY-6-METHYL-3-OXOHEPTAN-2-YL]-2,7,8,10,12,15,16,17-OCTAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,11-DIONE
Molecular Weight | 534.69 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 1 |
Exact Molecular Weight | 534.319 | nRing | 4 |
Solubility: LogS | -1.123 | nHRing | 0 |
Solubility: LogP | 1.809 | No. of Aliphatic Rings | 4 |
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 | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 87.1885 |
nHD | 5 | BPOL | 48.7515 |
QED | 0.606 |
Synth | 1.653 |
Natural Product Likeliness | 0.655 |
NR-PPAR-gamma | 0.126 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.638 |
MDCK | 0.000108532 |
BBB | 0.836 |
PPB | 0.63061 |
VDSS | 0.247 |
FU | 0.364121 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.496 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.067 |
CL | 6.74 |
T12 | 0.806 |
hERG | 0.008 |
Ames | 0.008 |
ROA | 0.191 |
SkinSen | 0.233 |
Carcinogencity | 0.144 |
EI | 0.989 |
Respiratory | 0.06 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.71367 |