Chemoinformaics analysis of ANILINE
Molecular Weight | 93.129 | nRot | 0 |
Heavy Atom Molecular Weight | 86.073 | nRig | 6 |
Exact Molecular Weight | 93.0578 | nRing | 1 |
Solubility: LogS | -0.149 | nHRing | 0 |
Solubility: LogP | 0.966 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 15.7876 |
nHD | 1 | BPOL | 6.45245 |
QED | 0.48 |
Synth | 1.263 |
Natural Product Likeliness | -0.36 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.773 |
HIA | 0.006 |
CACO-2 | -4.392 |
MDCK | 0.0000712 |
BBB | 0.772 |
PPB | 0.476334 |
VDSS | 2.433 |
FU | 0.503956 |
CYP1A2-inh | 0.864 |
CYP1A2-sub | 0.255 |
CYP2c19-inh | 0.33 |
CYP2c19-sub | 0.694 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.181 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.625 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.209 |
CL | 9.025 |
T12 | 0.546 |
hERG | 0.03 |
Ames | 0.752 |
ROA | 0.882 |
SkinSen | 0.847 |
Carcinogencity | 0.701 |
EI | 0.996 |
Respiratory | 0.983 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.901349 |