Chemoinformaics analysis of 3,4-dihydroxyphenyl
Molecular Weight | 716.604 | nRot | 12 |
Heavy Atom Molecular Weight | 688.38 | nRig | 33 |
Exact Molecular Weight | 716.138 | nRing | 5 |
Solubility: LogS | -4.065 | nHRing | 1 |
Solubility: LogP | 2.964 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 27 |
No. of Oxygen atom | 16 | No. of Arom Bond | 28 |
nHA | 14 | APOL | 91.6222 |
nHD | 9 | BPOL | 36.7698 |
QED | 0.05 |
Synth | 4.128 |
Natural Product Likeliness | 0.806 |
NR-PPAR-gamma | 0.809 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.914 |
CACO-2 | -6.652 |
MDCK | 0.0000082 |
BBB | 0.012 |
PPB | 0.972797 |
VDSS | 0.307 |
FU | 0.0411229 |
CYP1A2-inh | 0.469 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.538 |
CYP2c9-sub | 0.282 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.008 |
CL | 11.225 |
T12 | 0.979 |
hERG | 0.007 |
Ames | 0.036 |
ROA | 0.17 |
SkinSen | 0.872 |
Carcinogencity | 0.196 |
EI | 0.87 |
Respiratory | 0.011 |
NR-Aromatase | 0.32 |
Antiviral | Yes |
Prediction | 0.856422 |