Chemoinformaics analysis of SISSOTRIN
Molecular Weight | 446.408 | nRot | 5 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 446.121 | nRing | 4 |
Solubility: LogS | -3.904 | nHRing | 2 |
Solubility: LogP | 0.869 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 59.4294 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.37 |
Synth | 3.759 |
Natural Product Likeliness | 1.736 |
NR-PPAR-gamma | 0.782 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.493 |
HIA | 0.698 |
CACO-2 | -5.785 |
MDCK | 0.0000361 |
BBB | 0.241 |
PPB | 0.831824 |
VDSS | 0.815 |
FU | 0.0996448 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.691 |
CYP2d6-inh | 0.492 |
CYP2d6-sub | 0.619 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.048 |
CL | 2.582 |
T12 | 0.24 |
hERG | 0.053 |
Ames | 0.564 |
ROA | 0.066 |
SkinSen | 0.065 |
Carcinogencity | 0.74 |
EI | 0.015 |
Respiratory | 0.035 |
NR-Aromatase | 0.666 |
Antiviral | Yes |
Prediction | 0.912725 |