Chemoinformaics analysis of N-(3,4-dimethoxybenzyl)-N-isopentylamine
Molecular Weight | 237.343 | nRot | 7 |
Heavy Atom Molecular Weight | 214.159 | nRig | 6 |
Exact Molecular Weight | 237.173 | nRing | 1 |
Solubility: LogS | -2.441 | nHRing | 0 |
Solubility: LogP | 2.719 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 41.4202 |
nHD | 1 | BPOL | 27.1158 |
QED | 0.74 |
Synth | 1.69 |
Natural Product Likeliness | -0.334 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.994 |
HIA | 0.004 |
CACO-2 | -4.39 |
MDCK | 0.0000487 |
BBB | 0.797 |
PPB | 0.342332 |
VDSS | 3.399 |
FU | 0.274716 |
CYP1A2-inh | 0.741 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.667 |
CYP2d6-inh | 0.959 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.558 |
CYP3a4-sub | 0.479 |
CL | 9.161 |
T12 | 0.747 |
hERG | 0.336 |
Ames | 0.007 |
ROA | 0.83 |
SkinSen | 0.607 |
Carcinogencity | 0.046 |
EI | 0.066 |
Respiratory | 0.908 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.81681 |