Chemoinformaics analysis of 2,4-Diaminophenol
Molecular Weight | 124.143 | nRot | 0 |
Heavy Atom Molecular Weight | 116.079 | nRig | 6 |
Exact Molecular Weight | 124.064 | nRing | 1 |
Solubility: LogS | -0.927 | nHRing | 0 |
Solubility: LogP | -0.486 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 18.3563 |
nHD | 3 | BPOL | 6.88566 |
QED | 0.269 |
Synth | 2.069 |
Natural Product Likeliness | 0.382 |
NR-PPAR-gamma | 0.245 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.985 |
HIA | 0.007 |
CACO-2 | -4.706 |
MDCK | 0.000291618 |
BBB | 0.043 |
PPB | 0.268172 |
VDSS | 1.269 |
FU | 0.729144 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.234 |
CYP2c19-inh | 0.116 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.568 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.614 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.144 |
CL | 9.599 |
T12 | 0.588 |
hERG | 0.011 |
Ames | 0.943 |
ROA | 0.27 |
SkinSen | 0.933 |
Carcinogencity | 0.466 |
EI | 0.989 |
Respiratory | 0.981 |
NR-Aromatase | 0.04 |
Antiviral | No |
Prediction | 0.89796 |