Chemoinformaics analysis of Camelliatannin A
Molecular Weight | 1056.8 | nRot | 3 |
Heavy Atom Molecular Weight | 1020.51 | nRig | 64 |
Exact Molecular Weight | 1056.14 | nRing | 10 |
Solubility: LogS | -3.76 | nHRing | 4 |
Solubility: LogP | 2.027 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 112 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 6 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 49 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 27 | No. of Arom Bond | 36 |
nHA | 27 | APOL | 127.489 |
nHD | 18 | BPOL | 48.2675 |
QED | 0.069 |
Synth | 7.14 |
Natural Product Likeliness | 1.321 |
NR-PPAR-gamma | 0.051 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.228 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.356 |
MDCK | 0.00000239 |
BBB | 0 |
PPB | 0.917839 |
VDSS | 0.168 |
FU | 0.539435 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.019 |
CYP2c9-inh | 0.131 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.014 |
CL | 8.738 |
T12 | 0.874 |
hERG | 0.003 |
Ames | 0.082 |
ROA | 0.002 |
SkinSen | 0.954 |
Carcinogencity | 0.003 |
EI | 0.927 |
Respiratory | 0 |
NR-Aromatase | 0.236 |
Antiviral | Yes |
Prediction | 0.721424 |