Chemoinformaics analysis of Ethyl brevifolincarboxylate
Molecular Weight | 320.253 | nRot | 2 |
Heavy Atom Molecular Weight | 308.157 | nRig | 0 |
Exact Molecular Weight | 320.053 | nRing | 3 |
Solubility: LogS | -5.475 | nHRing | 1 |
Solubility: LogP | 5.378 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 39.4675 |
nHD | 3 | BPOL | 18.1145 |
QED | 0.492 |
Synth | 2.226 |
Natural Product Likeliness | 1.039 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.28 |
MDCK | 0.0000147 |
BBB | 0.776 |
PPB | 0.969686 |
VDSS | 2.9 |
FU | 0.0297499 |
CYP1A2-inh | 0.948 |
CYP1A2-sub | 0.543 |
CYP2c19-inh | 0.541 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.489 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.079 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.131 |
CL | 7.299 |
T12 | 0.214 |
hERG | 0.048 |
Ames | 0.006 |
ROA | 0.044 |
SkinSen | 0.777 |
Carcinogencity | 0.057 |
EI | 0.979 |
Respiratory | 0.446 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.677592 |