Chemoinformaics analysis of boehmeriasin A
Molecular Weight | 377.484 | nRot | 3 |
Heavy Atom Molecular Weight | 350.268 | nRig | 26 |
Exact Molecular Weight | 377.199 | nRing | 5 |
Solubility: LogS | -5.977 | nHRing | 2 |
Solubility: LogP | 5.193 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 61.5894 |
nHD | 0 | BPOL | 34.0046 |
QED | 0.606 |
Synth | 2.873 |
Natural Product Likeliness | 0.393 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.987 |
HIA | 0.003 |
CACO-2 | -5.007 |
MDCK | 0.0000288 |
BBB | 0.888 |
PPB | 0.755698 |
VDSS | 1.515 |
FU | 0.0712694 |
CYP1A2-inh | 0.645 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.197 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.824 |
CYP2d6-inh | 0.986 |
CYP2d6-sub | 0.941 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.807 |
CL | 9.781 |
T12 | 0.156 |
hERG | 0.601 |
Ames | 0.816 |
ROA | 0.617 |
SkinSen | 0.957 |
Carcinogencity | 0.22 |
EI | 0.031 |
Respiratory | 0.953 |
NR-Aromatase | 0.737 |
Antiviral | Yes |
Prediction | 0.650191 |