Chemoinformaics analysis of Salvigenin
Molecular Weight | 328.32 | nRot | 4 |
Heavy Atom Molecular Weight | 312.192 | nRig | 18 |
Exact Molecular Weight | 328.095 | nRing | 3 |
Solubility: LogS | -4.306 | nHRing | 1 |
Solubility: LogP | 3.532 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 45.5407 |
nHD | 1 | BPOL | 23.8633 |
QED | 0.792 |
Synth | 2.176 |
Natural Product Likeliness | 0.989 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.666 |
MDCK | 0.0000274 |
BBB | 0.044 |
PPB | 0.863815 |
VDSS | 0.772 |
FU | 0.139102 |
CYP1A2-inh | 0.843 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.799 |
CYP2c19-sub | 0.405 |
CYP2c9-inh | 0.843 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.212 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.516 |
CYP3a4-sub | 0.449 |
CL | 3.529 |
T12 | 0.351 |
hERG | 0.155 |
Ames | 0.595 |
ROA | 0.097 |
SkinSen | 0.645 |
Carcinogencity | 0.105 |
EI | 0.31 |
Respiratory | 0.463 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.778101 |