Chemoinformaics analysis of Flindersine
Molecular Weight | 227.263 | nRot | 0 |
Heavy Atom Molecular Weight | 214.159 | nRig | 17 |
Exact Molecular Weight | 227.095 | nRing | 3 |
Solubility: LogS | -3.072 | nHRing | 2 |
Solubility: LogP | 3.115 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 34.7523 |
nHD | 1 | BPOL | 16.2157 |
QED | 0.751 |
Synth | 2.617 |
Natural Product Likeliness | 1.743 |
NR-PPAR-gamma | 0.333 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.508 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -4.811 |
MDCK | 0.0000285 |
BBB | 0.249 |
PPB | 0.947663 |
VDSS | 0.564 |
FU | 0.0120212 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.606 |
CYP2c19-inh | 0.632 |
CYP2c19-sub | 0.369 |
CYP2c9-inh | 0.376 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.593 |
CYP2d6-sub | 0.374 |
CYP3a4-inh | 0.623 |
CYP3a4-sub | 0.233 |
CL | 2.996 |
T12 | 0.383 |
hERG | 0.041 |
Ames | 0.221 |
ROA | 0.987 |
SkinSen | 0.213 |
Carcinogencity | 0.874 |
EI | 0.256 |
Respiratory | 0.972 |
NR-Aromatase | 0.464 |
Antiviral | Yes |
Prediction | 0.64447 |