Chemoinformaics analysis of Dodecamethylcyclohexasiloxane
Molecular Weight | 444.93 | nRot | 0 |
Heavy Atom Molecular Weight | 408.642 | nRig | 12 |
Exact Molecular Weight | 444.113 | nRing | 1 |
Solubility: LogS | -7.707 | nHRing | 1 |
Solubility: LogP | 5.991 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 82.0365 |
nHD | 0 | BPOL | 139.171 |
QED | 0.519 |
Synth | 4.441 |
Natural Product Likeliness | 0.016 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.277 |
HIA | 0.971 |
CACO-2 | -5.901 |
MDCK | 0.0000795 |
BBB | 0 |
PPB | 1.08228 |
VDSS | 3.286 |
FU | 0.2019 |
CYP1A2-inh | 0.235 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.866 |
CYP2c19-sub | 0.955 |
CYP2c9-inh | 0.851 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.41 |
CYP3a4-sub | 0.067 |
CL | 2.556 |
T12 | 0.179 |
hERG | 0.428 |
Ames | 0.038 |
ROA | 0.001 |
SkinSen | 0.935 |
Carcinogencity | 0.034 |
EI | 0.997 |
Respiratory | 0.05 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.72321 |