Chemoinformaics analysis of Tanshinone IIA
Molecular Weight | 294.35 | nRot | 0 |
Heavy Atom Molecular Weight | 276.206 | nRig | 22 |
Exact Molecular Weight | 294.126 | nRing | 4 |
Solubility: LogS | -6.759 | nHRing | 1 |
Solubility: LogP | 5.089 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 46.1383 |
nHD | 0 | BPOL | 21.5297 |
QED | 0.682 |
Synth | 2.956 |
Natural Product Likeliness | 1.953 |
NR-PPAR-gamma | 0.614 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.978 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.982 |
MDCK | 0.000017 |
BBB | 0.023 |
PPB | 0.998901 |
VDSS | 2.558 |
FU | 0.0112372 |
CYP1A2-inh | 0.892 |
CYP1A2-sub | 0.753 |
CYP2c19-inh | 0.793 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.515 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.498 |
CYP2d6-sub | 0.655 |
CYP3a4-inh | 0.61 |
CYP3a4-sub | 0.161 |
CL | 2.742 |
T12 | 0.02 |
hERG | 0.039 |
Ames | 0.265 |
ROA | 0.777 |
SkinSen | 0.196 |
Carcinogencity | 0.755 |
EI | 0.56 |
Respiratory | 0.579 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.627294 |