Chemoinformaics analysis of Brevilagin 1
Molecular Weight | 816.542 | nRot | 1 |
Heavy Atom Molecular Weight | 792.35 | nRig | 52 |
Exact Molecular Weight | 816.066 | nRing | 7 |
Solubility: LogS | -2.152 | nHRing | 3 |
Solubility: LogP | 0.63 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 24 | No. of Arom Bond | 12 |
nHA | 24 | APOL | 92.031 |
nHD | 11 | BPOL | 39.701 |
QED | 0.043 |
Synth | 7.277 |
Natural Product Likeliness | 1.374 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.33 |
Pgp-sub | 0.987 |
HIA | 0.997 |
CACO-2 | -6.918 |
MDCK | 0.0000611 |
BBB | 0.038 |
PPB | 0.84203 |
VDSS | 0.653 |
FU | 0.166321 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.037 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.295 |
CL | 1.319 |
T12 | 0.545 |
hERG | 0.001 |
Ames | 0.066 |
ROA | 0.144 |
SkinSen | 0.801 |
Carcinogencity | 0.047 |
EI | 0.12 |
Respiratory | 0.018 |
NR-Aromatase | 0.126 |
Antiviral | Yes |
Prediction | 0.75595 |