Chemoinformaics analysis of 1,4-bis(3,4,5-trimethoxyphenyl)-2,3-bis(hydroxymethyl)-1,4-butanediol
Molecular Weight | 482.526 | nRot | 13 |
Heavy Atom Molecular Weight | 448.254 | nRig | 12 |
Exact Molecular Weight | 482.215 | nRing | 2 |
Solubility: LogS | -2.557 | nHRing | 0 |
Solubility: LogP | 0.422 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 70.771 |
nHD | 4 | BPOL | 44.525 |
QED | 0.334 |
Synth | 3.673 |
Natural Product Likeliness | 0.469 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.248 |
HIA | 0.111 |
CACO-2 | -5.241 |
MDCK | 0.0000394 |
BBB | 0.405 |
PPB | 0.353832 |
VDSS | 0.883 |
FU | 0.40016 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.521 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.786 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.915 |
CL | 5.445 |
T12 | 0.776 |
hERG | 0.281 |
Ames | 0.022 |
ROA | 0.007 |
SkinSen | 0.179 |
Carcinogencity | 0.015 |
EI | 0.011 |
Respiratory | 0.004 |
NR-Aromatase | 0.628 |
Antiviral | Yes |
Prediction | 0.79733 |