Chemoinformaics analysis of 1-(3,4-Dihydroxyphenyl)-1,2-propanediol
Molecular Weight | 84.143 | nRot | 0 |
Heavy Atom Molecular Weight | 80.111 | nRig | 5 |
Exact Molecular Weight | 84.0034 | nRing | 1 |
Solubility: LogS | -1.581 | nHRing | 1 |
Solubility: LogP | 1.732 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 12.2472 |
nHD | 0 | BPOL | 6.47283 |
QED | 0.449 |
Synth | 3.186 |
Natural Product Likeliness | -1.155 |
NR-PPAR-gamma | 0.515 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.155 |
MDCK | 0.00012999 |
BBB | 0.816 |
PPB | 0.478157 |
VDSS | 1.78 |
FU | 0.564738 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.408 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.683 |
CYP2d6-inh | 0.804 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.284 |
CL | 7.511 |
T12 | 0.806 |
hERG | 0.024 |
Ames | 0.053 |
ROA | 0.031 |
SkinSen | 0.816 |
Carcinogencity | 0.029 |
EI | 0.996 |
Respiratory | 0.697 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.893075 |