Chemoinformaics analysis of Phenyl-Cyclopenta Siloxane
Molecular Weight | 1046.86 | nRot | 20 |
Heavy Atom Molecular Weight | 981.345 | nRig | 40 |
Exact Molecular Weight | 1045.23 | nRing | 6 |
Solubility: LogS | -8.014 | nHRing | 1 |
Solubility: LogP | 9.076 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 5 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 65 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 45 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 10 | No. of Arom Bond | 30 |
nHA | 10 | APOL | 181.812 |
nHD | 0 | BPOL | 217.668 |
QED | 0.07 |
Synth | 4.827 |
Natural Product Likeliness | -0.03 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.735 |
Pgp-sub | 0.049 |
HIA | 0.52 |
CACO-2 | -6.132 |
MDCK | 0.0000955 |
BBB | 0 |
PPB | 1.23329 |
VDSS | 1.486 |
FU | 0.0439798 |
CYP1A2-inh | 0.252 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.76 |
CYP2c19-sub | 0.262 |
CYP2c9-inh | 0.835 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.694 |
CYP3a4-inh | 0.161 |
CYP3a4-sub | 0.109 |
CL | 5.98 |
T12 | 0.119 |
hERG | 0.402 |
Ames | 0.052 |
ROA | 0 |
SkinSen | 0.997 |
Carcinogencity | 0.401 |
EI | 0.987 |
Respiratory | 0.313 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.572422 |