Chemoinformaics analysis of DIGALLIC-ACID
Molecular Weight | 304.474 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 304.24 | nRing | 3 |
Solubility: LogS | -4.843 | nHRing | 0 |
Solubility: LogP | 5.109 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.3414 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.704 |
Synth | 4.293 |
Natural Product Likeliness | 2.971 |
NR-PPAR-gamma | 0.489 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.753 |
MDCK | 0.0000175 |
BBB | 0.232 |
PPB | 0.980349 |
VDSS | 0.72 |
FU | 0.017942 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.632 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.231 |
CYP2c9-sub | 0.617 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.153 |
CYP3a4-sub | 0.33 |
CL | 0.749 |
T12 | 0.096 |
hERG | 0.002 |
Ames | 0.009 |
ROA | 0.112 |
SkinSen | 0.043 |
Carcinogencity | 0.123 |
EI | 0.093 |
Respiratory | 0.943 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.549666 |