Chemoinformaics analysis of ACACATECHIN
Molecular Weight | 290.271 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 17 |
Exact Molecular Weight | 290.079 | nRing | 3 |
Solubility: LogS | -2.99 | nHRing | 1 |
Solubility: LogP | 1.142 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 39.1971 |
nHD | 5 | BPOL | 15.7809 |
QED | 0.51 |
Synth | 3.344 |
Natural Product Likeliness | 2.304 |
NR-PPAR-gamma | 0.615 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.002 |
HIA | 0.096 |
CACO-2 | -5.971 |
MDCK | 0.00000427 |
BBB | 0.025 |
PPB | 0.920645 |
VDSS | 0.661 |
FU | 0.0887059 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.295 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.218 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.173 |
CYP2d6-sub | 0.41 |
CYP3a4-inh | 0.315 |
CYP3a4-sub | 0.215 |
CL | 17.911 |
T12 | 0.853 |
hERG | 0.022 |
Ames | 0.522 |
ROA | 0.467 |
SkinSen | 0.945 |
Carcinogencity | 0.09 |
EI | 0.903 |
Respiratory | 0.107 |
NR-Aromatase | 0.679 |
Antiviral | Yes |
Prediction | 0.883539 |