Chemoinformaics analysis of 1,3-DIPHENYLUREA
Molecular Weight | 212.252 | nRot | 2 |
Heavy Atom Molecular Weight | 200.156 | nRig | 13 |
Exact Molecular Weight | 212.095 | nRing | 2 |
Solubility: LogS | -4.524 | nHRing | 0 |
Solubility: LogP | 3.259 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 32.7135 |
nHD | 2 | BPOL | 14.0465 |
QED | 0.787 |
Synth | 1.196 |
Natural Product Likeliness | -1.066 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.193 |
HIA | 0.758 |
CACO-2 | -4.749 |
MDCK | 0.0000461 |
BBB | 0.938 |
PPB | 0.939122 |
VDSS | 0.625 |
FU | 0.0473612 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.912 |
CYP2c19-sub | 0.396 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.353 |
CYP2d6-inh | 0.18 |
CYP2d6-sub | 0.609 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.339 |
CL | 6.967 |
T12 | 0.662 |
hERG | 0.117 |
Ames | 0.087 |
ROA | 0.026 |
SkinSen | 0.91 |
Carcinogencity | 0.201 |
EI | 0.878 |
Respiratory | 0.131 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.611622 |