Chemoinformaics analysis of Hepta methyl-phenyl-cyclotetra siloxane
Molecular Weight | 358.691 | nRot | 1 |
Heavy Atom Molecular Weight | 332.483 | nRig | 14 |
Exact Molecular Weight | 358.091 | nRing | 2 |
Solubility: LogS | -7.173 | nHRing | 1 |
Solubility: LogP | 5.333 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 64.3746 |
nHD | 0 | BPOL | 94.7874 |
QED | 0.723 |
Synth | 3.997 |
Natural Product Likeliness | -0.064 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.007 |
HIA | 0.109 |
CACO-2 | -5.393 |
MDCK | 0.0000124 |
BBB | 0 |
PPB | 1.01955 |
VDSS | 2.475 |
FU | 0.0775983 |
CYP1A2-inh | 0.452 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.852 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.904 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.248 |
CYP3a4-sub | 0.135 |
CL | 2.042 |
T12 | 0.23 |
hERG | 0.297 |
Ames | 0.037 |
ROA | 0.016 |
SkinSen | 0.937 |
Carcinogencity | 0.034 |
EI | 0.997 |
Respiratory | 0.062 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.591335 |