Chemoinformaics analysis of Sisafolin
Molecular Weight | 342.303 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 19 |
Exact Molecular Weight | 342.074 | nRing | 3 |
Solubility: LogS | -4.169 | nHRing | 1 |
Solubility: LogP | 2.865 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 45.0091 |
nHD | 2 | BPOL | 20.9889 |
QED | 0.554 |
Synth | 2.688 |
Natural Product Likeliness | 1.047 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.323 |
HIA | 0.056 |
CACO-2 | -4.8 |
MDCK | 0.00000895 |
BBB | 0.016 |
PPB | 0.924069 |
VDSS | 0.804 |
FU | 0.0881156 |
CYP1A2-inh | 0.858 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.249 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.488 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.61 |
CYP2d6-sub | 0.66 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.177 |
CL | 10.522 |
T12 | 0.793 |
hERG | 0.028 |
Ames | 0.197 |
ROA | 0.017 |
SkinSen | 0.17 |
Carcinogencity | 0.029 |
EI | 0.879 |
Respiratory | 0.529 |
NR-Aromatase | 0.746 |
Antiviral | Yes |
Prediction | 0.850383 |