Chemoinformaics analysis of Sekisanin
Molecular Weight | 331.368 | nRot | 1 |
Heavy Atom Molecular Weight | 310.2 | nRig | 24 |
Exact Molecular Weight | 331.142 | nRing | 5 |
Solubility: LogS | -3.01 | nHRing | 3 |
Solubility: LogP | 1.644 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 49.1727 |
nHD | 1 | BPOL | 29.7213 |
QED | 0.78 |
Synth | 5.122 |
Natural Product Likeliness | 2.375 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.015 |
HIA | 0.003 |
CACO-2 | -4.874 |
MDCK | 0.0000259 |
BBB | 0.96 |
PPB | 0.360377 |
VDSS | 1.969 |
FU | 0.535684 |
CYP1A2-inh | 0.325 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.61 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.744 |
CYP3a4-sub | 0.885 |
CL | 13.558 |
T12 | 0.211 |
hERG | 0.091 |
Ames | 0.202 |
ROA | 0.247 |
SkinSen | 0.744 |
Carcinogencity | 0.912 |
EI | 0.009 |
Respiratory | 0.981 |
NR-Aromatase | 0.894 |
Antiviral | Yes |
Prediction | 0.709008 |