Chemoinformaics analysis of Flavan-3,4-Diol
Molecular Weight | 242.274 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 242.094 | nRing | 3 |
Solubility: LogS | -2.733 | nHRing | 1 |
Solubility: LogP | 1.983 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 36.7911 |
nHD | 2 | BPOL | 15.7809 |
QED | 0.806 |
Synth | 2.941 |
Natural Product Likeliness | 1.441 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.096 |
CACO-2 | -5.035 |
MDCK | 0.0000149 |
BBB | 0.66 |
PPB | 0.938563 |
VDSS | 1.33 |
FU | 0.0694687 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.321 |
CYP2c19-inh | 0.211 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.669 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.665 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.531 |
CL | 3.279 |
T12 | 0.202 |
hERG | 0.037 |
Ames | 0.205 |
ROA | 0.086 |
SkinSen | 0.045 |
Carcinogencity | 0.606 |
EI | 0.055 |
Respiratory | 0.065 |
NR-Aromatase | 0.275 |
Antiviral | No |
Prediction | 0.752352 |