Chemoinformaics analysis of p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid
Molecular Weight | 419.357 | nRot | 10 |
Heavy Atom Molecular Weight | 393.149 | nRig | 2 |
Exact Molecular Weight | 419.119 | nRing | 2 |
Solubility: LogS | -1.816 | nHRing | 0 |
Solubility: LogP | 2.539 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 59.0826 |
nHD | 3 | BPOL | 39.2214 |
QED | 0.442 |
Synth | 2.401 |
Natural Product Likeliness | 1.683 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.004 |
CACO-2 | -4.191 |
MDCK | 0.0000352 |
BBB | 0.995 |
PPB | 0.453286 |
VDSS | 0.953 |
FU | 0.621738 |
CYP1A2-inh | 0.902 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.155 |
CYP2c19-sub | 0.601 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.655 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.301 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.227 |
CL | 7.768 |
T12 | 0.823 |
hERG | 0.015 |
Ames | 0.026 |
ROA | 0.036 |
SkinSen | 0.922 |
Carcinogencity | 0.719 |
EI | 0.992 |
Respiratory | 0.071 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.678803 |