Chemoinformaics analysis of Tripropylsilyloxycyclobutane
Molecular Weight | 228.452 | nRot | 8 |
Heavy Atom Molecular Weight | 200.228 | nRig | 4 |
Exact Molecular Weight | 228.191 | nRing | 1 |
Solubility: LogS | -3.448 | nHRing | 0 |
Solubility: LogP | 3.804 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 46.7122 |
nHD | 0 | BPOL | 45.2658 |
QED | 0.546 |
Synth | 3.04 |
Natural Product Likeliness | 0.155 |
NR-PPAR-gamma | 0.152 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.989 |
HIA | 0.002 |
CACO-2 | -4.526 |
MDCK | 0.000049 |
BBB | 0.036 |
PPB | 0.987458 |
VDSS | 1.797 |
FU | 0.01321 |
CYP1A2-inh | 0.386 |
CYP1A2-sub | 0.871 |
CYP2c19-inh | 0.157 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.515 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.025 |
CL | 7.244 |
T12 | 0.21 |
hERG | 0.023 |
Ames | 0.003 |
ROA | 0.001 |
SkinSen | 0.638 |
Carcinogencity | 0.34 |
EI | 0.966 |
Respiratory | 0.865 |
NR-Aromatase | 0.555 |
Antiviral | Yes |
Prediction | 0.788589 |