Chemoinformaics analysis of Scalaradial
Molecular Weight | 428.613 | nRot | 3 |
Heavy Atom Molecular Weight | 388.293 | nRig | 24 |
Exact Molecular Weight | 428.293 | nRing | 4 |
Solubility: LogS | -4.638 | nHRing | 0 |
Solubility: LogP | 4.173 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 74.9697 |
nHD | 0 | BPOL | 44.4683 |
QED | 0.437 |
Synth | 4.832 |
Natural Product Likeliness | 3.089 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.861 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.853 |
MDCK | 0.0000157 |
BBB | 0.995 |
PPB | 0.60361 |
VDSS | 1.911 |
FU | 0.268819 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.181 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.338 |
CYP3a4-sub | 0.366 |
CL | 4.113 |
T12 | 0.075 |
hERG | 0.005 |
Ames | 0.015 |
ROA | 0.011 |
SkinSen | 0.902 |
Carcinogencity | 0.024 |
EI | 0.864 |
Respiratory | 0.983 |
NR-Aromatase | 0.834 |
Antiviral | No |
Prediction | 0.645664 |