Chemoinformaics analysis of Changrolin
Molecular Weight | 403.53 | nRot | 6 |
Heavy Atom Molecular Weight | 374.298 | nRig | 28 |
Exact Molecular Weight | 403.237 | nRing | 5 |
Solubility: LogS | -2.632 | nHRing | 3 |
Solubility: LogP | 3.568 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 16 |
No. of Oxygen atom | 1 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 65.719 |
nHD | 2 | BPOL | 35.363 |
QED | 0.682 |
Synth | 2.85 |
Natural Product Likeliness | -0.443 |
NR-PPAR-gamma | 0.521 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.967 |
Pgp-sub | 0.778 |
HIA | 0.628 |
CACO-2 | -5.711 |
MDCK | 0.00000878 |
BBB | 0.99 |
PPB | 0.8369 |
VDSS | 2.364 |
FU | 0.222085 |
CYP1A2-inh | 0.272 |
CYP1A2-sub | 0.361 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.748 |
CYP2d6-sub | 0.829 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.812 |
CL | 11.501 |
T12 | 0.408 |
hERG | 0.894 |
Ames | 0.168 |
ROA | 0.823 |
SkinSen | 0.966 |
Carcinogencity | 0.029 |
EI | 0.012 |
Respiratory | 0.981 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.824908 |