Chemoinformaics analysis of 3,4-divanillyltetrahydrofuran
Molecular Weight | 344.407 | nRot | 6 |
Heavy Atom Molecular Weight | 320.215 | nRig | 17 |
Exact Molecular Weight | 344.162 | nRing | 3 |
Solubility: LogS | -4.068 | nHRing | 1 |
Solubility: LogP | 2.791 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 53.413 |
nHD | 2 | BPOL | 29.285 |
QED | 0.842 |
Synth | 3.155 |
Natural Product Likeliness | 0.776 |
NR-PPAR-gamma | 0.267 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.236 |
HIA | 0.005 |
CACO-2 | -4.664 |
MDCK | 0.0000252 |
BBB | 0.06 |
PPB | 0.978823 |
VDSS | 0.846 |
FU | 0.0223437 |
CYP1A2-inh | 0.47 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.772 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.793 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0.772 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.699 |
CYP3a4-sub | 0.771 |
CL | 14.069 |
T12 | 0.84 |
hERG | 0.229 |
Ames | 0.098 |
ROA | 0.031 |
SkinSen | 0.931 |
Carcinogencity | 0.386 |
EI | 0.871 |
Respiratory | 0.574 |
NR-Aromatase | 0.879 |
Antiviral | No |
Prediction | 0.629955 |