Chemoinformaics analysis of Pinoresinol
Molecular Weight | 358.39 | nRot | 4 |
Heavy Atom Molecular Weight | 336.214 | nRig | 21 |
Exact Molecular Weight | 358.142 | nRing | 4 |
Solubility: LogS | -4.05 | nHRing | 2 |
Solubility: LogP | 2.192 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 52.8814 |
nHD | 2 | BPOL | 29.0146 |
QED | 0.874 |
Synth | 3.679 |
Natural Product Likeliness | 0.997 |
NR-PPAR-gamma | 0.489 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.047 |
HIA | 0.008 |
CACO-2 | -4.794 |
MDCK | 0.0000223 |
BBB | 0.101 |
PPB | 0.947699 |
VDSS | 1.052 |
FU | 0.0454849 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.92 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.732 |
CYP2c9-inh | 0.427 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.359 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.445 |
CYP3a4-sub | 0.513 |
CL | 7.898 |
T12 | 0.435 |
hERG | 0.085 |
Ames | 0.296 |
ROA | 0.297 |
SkinSen | 0.682 |
Carcinogencity | 0.36 |
EI | 0.735 |
Respiratory | 0.403 |
NR-Aromatase | 0.879 |
Antiviral | No |
Prediction | 0.531573 |