Chemoinformaics analysis of 3-[3-(4,5-DIHYDROXY-6-METHYLOXAN-2-YL)OXY-14-HYDROXY-10,13-DIMETHYL-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 | 504.664 | nRot | 3 |
Heavy Atom Molecular Weight | 460.312 | nRig | 31 |
Exact Molecular Weight | 504.309 | nRing | 6 |
Solubility: LogS | -4.271 | nHRing | 2 |
Solubility: LogP | 3.233 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 83.3829 |
nHD | 3 | BPOL | 50.2171 |
QED | 0.449 |
Synth | 5.171 |
Natural Product Likeliness | 2.568 |
NR-PPAR-gamma | 0.613 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0.019 |
HIA | 0.03 |
CACO-2 | -5.017 |
MDCK | 0.0000391 |
BBB | 0.703 |
PPB | 0.974347 |
VDSS | 1.687 |
FU | 0.0264505 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.813 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.784 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.663 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.373 |
CL | 22.57 |
T12 | 0.062 |
hERG | 0.24 |
Ames | 0.029 |
ROA | 0.982 |
SkinSen | 0.381 |
Carcinogencity | 0.081 |
EI | 0.007 |
Respiratory | 0.944 |
NR-Aromatase | 0.778 |
Antiviral | Yes |
Prediction | 0.779417 |