Chemoinformaics analysis of 4-(3,12-DIHYDROXY-4,4,10,13,14-PENTAMETHYL-7,11,15-TRIOXO-1,2,3,5,6,12,16,17-OCTAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOIC ACID
Molecular Weight | 474.594 | nRot | 4 |
Heavy Atom Molecular Weight | 436.29 | nRig | 26 |
Exact Molecular Weight | 474.262 | nRing | 4 |
Solubility: LogS | -6.228 | nHRing | 0 |
Solubility: LogP | 6.058 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 76.0421 |
nHD | 3 | BPOL | 41.5939 |
QED | 0.468 |
Synth | 4.894 |
Natural Product Likeliness | 3.226 |
NR-PPAR-gamma | 0.216 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.792 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.83 |
MDCK | 0.0000125 |
BBB | 0.959 |
PPB | 0.990812 |
VDSS | 1.423 |
FU | 0.0211904 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.977 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.634 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.455 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.67 |
CL | 17.43 |
T12 | 0.057 |
hERG | 0.005 |
Ames | 0.024 |
ROA | 0.147 |
SkinSen | 0.013 |
Carcinogencity | 0.098 |
EI | 0.009 |
Respiratory | 0.972 |
NR-Aromatase | 0.69 |
Antiviral | Yes |
Prediction | 0.75885 |