Chemoinformaics analysis of hydroxyflavan
Molecular Weight | 258.273 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 258.089 | nRing | 3 |
Solubility: LogS | -2.478 | nHRing | 1 |
Solubility: LogP | 1.905 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 37.5931 |
nHD | 3 | BPOL | 15.7809 |
QED | 0.721 |
Synth | 3.34 |
Natural Product Likeliness | 1.131 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.202 |
CACO-2 | -5.091 |
MDCK | 0.0000219 |
BBB | 0.95 |
PPB | 0.905382 |
VDSS | 1.656 |
FU | 0.0853986 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.233 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.732 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.344 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.506 |
CL | 3.747 |
T12 | 0.412 |
hERG | 0.02 |
Ames | 0.09 |
ROA | 0.049 |
SkinSen | 0.099 |
Carcinogencity | 0.134 |
EI | 0.036 |
Respiratory | 0.015 |
NR-Aromatase | 0.701 |
Antiviral | No |
Prediction | 0.747432 |