Chemoinformaics analysis of CINNAMTANNIN-B-1
Molecular Weight | 864.765 | nRot | 4 |
Heavy Atom Molecular Weight | 828.477 | nRig | 54 |
Exact Molecular Weight | 864.19 | nRing | 10 |
Solubility: LogS | -3.339 | nHRing | 4 |
Solubility: LogP | 2.935 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 6 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 45 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 18 | No. of Arom Bond | 36 |
nHA | 18 | APOL | 113.591 |
nHD | 14 | BPOL | 43.0595 |
QED | 0.11 |
Synth | 6.3 |
Natural Product Likeliness | 1.739 |
NR-PPAR-gamma | 0.856 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0 |
HIA | 0.997 |
CACO-2 | -6.974 |
MDCK | 0.00000328 |
BBB | 0 |
PPB | 0.848924 |
VDSS | 0.174 |
FU | 0.119998 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.89 |
CL | 8.692 |
T12 | 0.237 |
hERG | 0.007 |
Ames | 0.139 |
ROA | 0.889 |
SkinSen | 0.955 |
Carcinogencity | 0.072 |
EI | 0.924 |
Respiratory | 0.008 |
NR-Aromatase | 0.47 |
Antiviral | Yes |
Prediction | 0.801565 |