Chemoinformaics analysis of 2,3-diphenyl-1H-pyrrole
Molecular Weight | 219.287 | nRot | 2 |
Heavy Atom Molecular Weight | 206.183 | nRig | 23 |
Exact Molecular Weight | 219.105 | nRing | 3 |
Solubility: LogS | -3.743 | nHRing | 1 |
Solubility: LogP | 1.686 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 17 |
No. of Oxygen atom | 0 | No. of Arom Bond | 17 |
nHA | 0 | APOL | 36.4883 |
nHD | 1 | BPOL | 13.6117 |
QED | 0.435 |
Synth | 3.573 |
Natural Product Likeliness | 1.651 |
NR-PPAR-gamma | 0.275 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.773 |
Pgp-sub | 0.022 |
HIA | 0.01 |
CACO-2 | -5.223 |
MDCK | 0.0000332 |
BBB | 0.018 |
PPB | 0.952081 |
VDSS | 0.958 |
FU | 0.0857972 |
CYP1A2-inh | 0.596 |
CYP1A2-sub | 0.748 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.78 |
CYP2c9-sub | 0.638 |
CYP2d6-inh | 0.224 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.175 |
CL | 2.062 |
T12 | 0.866 |
hERG | 0.001 |
Ames | 0.934 |
ROA | 0.602 |
SkinSen | 0.475 |
Carcinogencity | 0.785 |
EI | 0.619 |
Respiratory | 0.441 |
NR-Aromatase | 0.167 |
Antiviral | No |
Prediction | 0.715074 |