Chemoinformaics analysis of Squalene
Molecular Weight | 410.73 | nRot | 15 |
Heavy Atom Molecular Weight | 360.33 | nRig | 6 |
Exact Molecular Weight | 410.391 | nRing | 0 |
Solubility: LogS | -7.149 | nHRing | 0 |
Solubility: LogP | 12.248 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 83.4397 |
nHD | 0 | BPOL | 50.1604 |
QED | 0.186 |
Synth | 2.804 |
Natural Product Likeliness | 0.956 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.03 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -4.705 |
MDCK | 0.00000887 |
BBB | 0.019 |
PPB | 0.86484 |
VDSS | 12.026 |
FU | 0.0423645 |
CYP1A2-inh | 0.354 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.237 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.599 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.561 |
CYP3a4-sub | 0.109 |
CL | 13.462 |
T12 | 0.005 |
hERG | 0.183 |
Ames | 0 |
ROA | 0.002 |
SkinSen | 0.979 |
Carcinogencity | 0.131 |
EI | 0.766 |
Respiratory | 0.001 |
NR-Aromatase | 0.086 |
Antiviral | No |
Prediction | 0.684137 |