Chemoinformaics analysis of CINNAMTANNIN-B-2
Molecular Weight | 1153.02 | nRot | 6 |
Heavy Atom Molecular Weight | 1104.64 | nRig | 71 |
Exact Molecular Weight | 1152.25 | nRing | 13 |
Solubility: LogS | -3.099 | nHRing | 5 |
Solubility: LogP | 3.55 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 8 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 60 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 48 |
No. of Oxygen atom | 24 | No. of Arom Bond | 48 |
nHA | 24 | APOL | 151.454 |
nHD | 19 | BPOL | 56.8339 |
QED | 0.089 |
Synth | 7.103 |
Natural Product Likeliness | 1.369 |
NR-PPAR-gamma | 0.754 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.049 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.185 |
MDCK | 0.00000165 |
BBB | 0 |
PPB | 0.82586 |
VDSS | -0.034 |
FU | 0.227207 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.919 |
CL | 8.504 |
T12 | 0.113 |
hERG | 0.002 |
Ames | 0.107 |
ROA | 0.948 |
SkinSen | 0.964 |
Carcinogencity | 0.021 |
EI | 0.939 |
Respiratory | 0.001 |
NR-Aromatase | 0.288 |
Antiviral | Yes |
Prediction | 0.740375 |