Chemoinformaics analysis of N-METHYL-ANILINE
Molecular Weight | 107.156 | nRot | 1 |
Heavy Atom Molecular Weight | 98.084 | nRig | 6 |
Exact Molecular Weight | 107.074 | nRing | 1 |
Solubility: LogS | -1.483 | nHRing | 0 |
Solubility: LogP | 1.824 | 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 | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 18.7911 |
nHD | 1 | BPOL | 9.59886 |
QED | 0.576 |
Synth | 1.31 |
Natural Product Likeliness | -0.477 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.358 |
MDCK | 0.0000516 |
BBB | 0.836 |
PPB | 0.732251 |
VDSS | 2.378 |
FU | 0.231527 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.773 |
CYP2c19-inh | 0.471 |
CYP2c19-sub | 0.697 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.45 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.828 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.19 |
CL | 9.397 |
T12 | 0.822 |
hERG | 0.023 |
Ames | 0.511 |
ROA | 0.195 |
SkinSen | 0.849 |
Carcinogencity | 0.442 |
EI | 0.994 |
Respiratory | 0.964 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.911002 |