Chemoinformaics analysis of SB 203580
Molecular Weight | 377.444 | nRot | 4 |
Heavy Atom Molecular Weight | 361.316 | nRig | 23 |
Exact Molecular Weight | 377.1 | nRing | 4 |
Solubility: LogS | -4.295 | nHRing | 2 |
Solubility: LogP | 3.167 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 23 |
No. of Oxygen atom | 1 | No. of Arom Bond | 23 |
nHA | 3 | APOL | 53.2977 |
nHD | 1 | BPOL | 24.5723 |
QED | 0.525 |
Synth | 3.209 |
Natural Product Likeliness | -0.925 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.995 |
HIA | 0.007 |
CACO-2 | -4.62 |
MDCK | 0.0000484 |
BBB | 0.418 |
PPB | 0.983499 |
VDSS | 1.432 |
FU | 0.0132837 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.883 |
CYP2c9-sub | 0.632 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.286 |
CYP3a4-inh | 0.858 |
CYP3a4-sub | 0.656 |
CL | 8.093 |
T12 | 0.248 |
hERG | 0.448 |
Ames | 0.948 |
ROA | 0.347 |
SkinSen | 0.044 |
Carcinogencity | 0.757 |
EI | 0.133 |
Respiratory | 0.974 |
NR-Aromatase | 0.925 |
Antiviral | Yes |
Prediction | 0.842011 |