Chemoinformaics analysis of Flavan-4-Ols
Molecular Weight | 226.275 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 17 |
Exact Molecular Weight | 226.099 | nRing | 3 |
Solubility: LogS | -3.168 | nHRing | 1 |
Solubility: LogP | 2.835 | 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 | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 35.9891 |
nHD | 1 | BPOL | 15.7809 |
QED | 0.808 |
Synth | 2.709 |
Natural Product Likeliness | 1.079 |
NR-PPAR-gamma | 0.635 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.087 |
Pgp-sub | 0.002 |
HIA | 0.077 |
CACO-2 | -4.797 |
MDCK | 0.0000128 |
BBB | 0.473 |
PPB | 0.944682 |
VDSS | 1.211 |
FU | 0.0329659 |
CYP1A2-inh | 0.612 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.932 |
CYP2c19-sub | 0.613 |
CYP2c9-inh | 0.686 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.689 |
CL | 10.339 |
T12 | 0.231 |
hERG | 0.058 |
Ames | 0.428 |
ROA | 0.139 |
SkinSen | 0.264 |
Carcinogencity | 0.43 |
EI | 0.668 |
Respiratory | 0.125 |
NR-Aromatase | 0.171 |
Antiviral | No |
Prediction | 0.725536 |