Chemoinformaics analysis of (-)-pinocembrin
Molecular Weight | 256.257 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 256.074 | nRing | 3 |
Solubility: LogS | -3.768 | nHRing | 1 |
Solubility: LogP | 2.956 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
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 | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 36.2595 |
nHD | 2 | BPOL | 14.6425 |
QED | 0.823 |
Synth | 2.677 |
Natural Product Likeliness | 1.651 |
NR-PPAR-gamma | 0.936 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.032 |
CACO-2 | -4.697 |
MDCK | 0.0000124 |
BBB | 0.103 |
PPB | 0.941293 |
VDSS | 0.495 |
FU | 0.0443686 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.295 |
CYP2c19-inh | 0.869 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.848 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.898 |
CYP2d6-sub | 0.702 |
CYP3a4-inh | 0.686 |
CYP3a4-sub | 0.169 |
CL | 14.249 |
T12 | 0.658 |
hERG | 0.046 |
Ames | 0.337 |
ROA | 0.644 |
SkinSen | 0.871 |
Carcinogencity | 0.543 |
EI | 0.951 |
Respiratory | 0.631 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.686663 |