Chemoinformaics analysis of 3-(4-methoxyphenyl)-7-[(2s,4s,5s)-3,4,5-trihydroxy-6-[[(2r,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular Weight | 576.551 | nRot | 7 |
Heavy Atom Molecular Weight | 544.295 | nRig | 30 |
Exact Molecular Weight | 576.184 | nRing | 5 |
Solubility: LogS | -4.044 | nHRing | 3 |
Solubility: LogP | -0.209 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 78.5234 |
nHD | 6 | BPOL | 43.3866 |
QED | 0.211 |
Synth | 4.446 |
Natural Product Likeliness | 1.384 |
NR-PPAR-gamma | 0.103 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.974 |
HIA | 0.912 |
CACO-2 | -5.762 |
MDCK | 0.00010141 |
BBB | 0.199 |
PPB | 0.714712 |
VDSS | 0.723 |
FU | 0.155998 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.609 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.024 |
CL | 1.229 |
T12 | 0.099 |
hERG | 0.1 |
Ames | 0.449 |
ROA | 0.185 |
SkinSen | 0.02 |
Carcinogencity | 0.852 |
EI | 0.008 |
Respiratory | 0.028 |
NR-Aromatase | 0.761 |
Antiviral | Yes |
Prediction | 0.900259 |