Chemoinformaics analysis of Cachineside I
Molecular Weight | 360.359 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 17 |
Exact Molecular Weight | 360.142 | nRing | 3 |
Solubility: LogS | -1.093 | nHRing | 2 |
Solubility: LogP | -0.251 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 49.941 |
nHD | 5 | BPOL | 30.153 |
QED | 0.355 |
Synth | 4.91 |
Natural Product Likeliness | 3.143 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.714 |
HIA | 0.885 |
CACO-2 | -5.859 |
MDCK | 0.000101749 |
BBB | 0.248 |
PPB | 0.256185 |
VDSS | 0.367 |
FU | 0.625629 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.451 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.062 |
CL | 1.439 |
T12 | 0.866 |
hERG | 0.038 |
Ames | 0.168 |
ROA | 0.089 |
SkinSen | 0.322 |
Carcinogencity | 0.951 |
EI | 0.183 |
Respiratory | 0.973 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.798779 |