Chemoinformaics analysis of 4-Ketopinoresinol
Molecular Weight | 372.373 | nRot | 4 |
Heavy Atom Molecular Weight | 352.213 | nRig | 22 |
Exact Molecular Weight | 372.121 | nRing | 4 |
Solubility: LogS | -3.513 | nHRing | 2 |
Solubility: LogP | 1.887 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 52.3499 |
nHD | 2 | BPOL | 27.8761 |
QED | 0.797 |
Synth | 3.712 |
Natural Product Likeliness | 1.434 |
NR-PPAR-gamma | 0.662 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.79 |
MDCK | 0.0000109 |
BBB | 0.103 |
PPB | 0.932164 |
VDSS | 1.358 |
FU | 0.0671432 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.822 |
CYP2c19-inh | 0.165 |
CYP2c19-sub | 0.593 |
CYP2c9-inh | 0.4 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.756 |
CYP3a4-sub | 0.538 |
CL | 8.85 |
T12 | 0.447 |
hERG | 0.037 |
Ames | 0.257 |
ROA | 0.28 |
SkinSen | 0.199 |
Carcinogencity | 0.224 |
EI | 0.427 |
Respiratory | 0.067 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.779454 |