Chemoinformaics analysis of Phenethyl anthranilate
Molecular Weight | 241.29 | nRot | 4 |
Heavy Atom Molecular Weight | 226.17 | nRig | 32 |
Exact Molecular Weight | 241.11 | nRing | 2 |
Solubility: LogS | 0.064 | nHRing | 0 |
Solubility: LogP | -0.57 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 37.7559 |
nHD | 1 | BPOL | 17.0821 |
QED | 0.541 |
Synth | 2.9 |
Natural Product Likeliness | -0.01 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -5.038 |
MDCK | 0.0000125 |
BBB | 0.003 |
PPB | 0.113945 |
VDSS | 0.408 |
FU | 0.16343 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.007 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.131 |
CL | 2.026 |
T12 | 0.246 |
hERG | 0.998 |
Ames | 0.034 |
ROA | 0.16 |
SkinSen | 0.958 |
Carcinogencity | 0.528 |
EI | 0.984 |
Respiratory | 0.001 |
NR-Aromatase | 0.724 |
Antiviral | No |
Prediction | 0.628584 |