Chemoinformaics analysis of (2R,3R)-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-ENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 518.515 | nRot | 6 |
Heavy Atom Molecular Weight | 488.275 | nRig | 23 |
Exact Molecular Weight | 518.179 | nRing | 4 |
Solubility: LogS | -1.26 | nHRing | 2 |
Solubility: LogP | -1.39 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 72.2458 |
nHD | 7 | BPOL | 36.1722 |
QED | 0.25 |
Synth | 4.453 |
Natural Product Likeliness | 2.133 |
NR-PPAR-gamma | 0.134 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.944 |
HIA | 0.942 |
CACO-2 | -6.051 |
MDCK | 0.000106743 |
BBB | 0.409 |
PPB | 0.449062 |
VDSS | 0.393 |
FU | 0.363047 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.029 |
CL | 1.435 |
T12 | 0.367 |
hERG | 0.128 |
Ames | 0.212 |
ROA | 0.189 |
SkinSen | 0.025 |
Carcinogencity | 0.908 |
EI | 0.009 |
Respiratory | 0.006 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.950964 |