Chemoinformaics analysis of 3-Phenyl-1-(pyrrol-1-yl)propan-1-one
Molecular Weight | 199.253 | nRot | 3 |
Heavy Atom Molecular Weight | 186.149 | nRig | 12 |
Exact Molecular Weight | 199.1 | nRing | 2 |
Solubility: LogS | -2.272 | nHRing | 1 |
Solubility: LogP | 2.758 | 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 | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 11 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 32.2803 |
nHD | 0 | BPOL | 15.6197 |
QED | 0.745 |
Synth | 1.967 |
Natural Product Likeliness | -0.193 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.143 |
HIA | 0.016 |
CACO-2 | -4.392 |
MDCK | 0.0000383 |
BBB | 0.989 |
PPB | 0.899892 |
VDSS | 1.358 |
FU | 0.101305 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.529 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.471 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.657 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.379 |
CL | 9.122 |
T12 | 0.84 |
hERG | 0.027 |
Ames | 0.009 |
ROA | 0.021 |
SkinSen | 0.908 |
Carcinogencity | 0.27 |
EI | 0.59 |
Respiratory | 0.014 |
NR-Aromatase | 0.245 |
Antiviral | Yes |
Prediction | 0.635839 |