Chemoinformaics analysis of 1-{3-[(3,5-DICHLOROBENZYL)AMINO]PROPYL}-3-PHENYLUREA
Molecular Weight | 352.265 | nRot | 7 |
Heavy Atom Molecular Weight | 333.113 | nRig | 13 |
Exact Molecular Weight | 351.091 | nRing | 2 |
Solubility: LogS | -3.993 | nHRing | 0 |
Solubility: LogP | 3.661 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 49.5211 |
nHD | 3 | BPOL | 22.6589 |
QED | 0.651 |
Synth | 1.877 |
Natural Product Likeliness | -1.641 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.287 |
Pgp-sub | 0.975 |
HIA | 0.068 |
CACO-2 | -5.115 |
MDCK | 0.000064 |
BBB | 0.839 |
PPB | 0.873778 |
VDSS | 2.101 |
FU | 0.0784031 |
CYP1A2-inh | 0.898 |
CYP1A2-sub | 0.882 |
CYP2c19-inh | 0.783 |
CYP2c19-sub | 0.784 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.352 |
CYP2d6-inh | 0.982 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.455 |
CYP3a4-sub | 0.319 |
CL | 8.258 |
T12 | 0.341 |
hERG | 0.721 |
Ames | 0.011 |
ROA | 0.598 |
SkinSen | 0.431 |
Carcinogencity | 0.03 |
EI | 0.011 |
Respiratory | 0.254 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.606612 |