Chemoinformaics analysis of [3.3.3]PROPELLANE
Molecular Weight | 150.265 | nRot | 0 |
Heavy Atom Molecular Weight | 132.121 | nRig | 13 |
Exact Molecular Weight | 150.141 | nRing | 3 |
Solubility: LogS | -4.407 | nHRing | 0 |
Solubility: LogP | 4.367 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 30.3723 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.495 |
Synth | 2.984 |
Natural Product Likeliness | 0.836 |
NR-PPAR-gamma | 0.217 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.478 |
MDCK | 0.00000858 |
BBB | 0.995 |
PPB | 0.871702 |
VDSS | 1.465 |
FU | 0.231054 |
CYP1A2-inh | 0.451 |
CYP1A2-sub | 0.874 |
CYP2c19-inh | 0.362 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.204 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.417 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.258 |
CYP3a4-sub | 0.1 |
CL | 3.714 |
T12 | 0.099 |
hERG | 0.039 |
Ames | 0.039 |
ROA | 0.206 |
SkinSen | 0.089 |
Carcinogencity | 0.957 |
EI | 0.974 |
Respiratory | 0.965 |
NR-Aromatase | 0.079 |
Antiviral | No |
Prediction | 0.817875 |