Chemoinformaics analysis of Tetracontane-1,40-diol
Molecular Weight | 595.094 | nRot | 39 |
Heavy Atom Molecular Weight | 512.438 | nRig | 2 |
Exact Molecular Weight | 594.631 | nRing | 0 |
Solubility: LogS | -0.137 | nHRing | 0 |
Solubility: LogP | -2.165 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 123.081 |
nHD | 2 | BPOL | 82.263 |
QED | 0.267 |
Synth | 4.078 |
Natural Product Likeliness | 1.116 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.028 |
HIA | 0.901 |
CACO-2 | -5.506 |
MDCK | 0.00370195 |
BBB | 0.859 |
PPB | 0.185803 |
VDSS | 0.283 |
FU | 0.770803 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.028 |
CL | 1.619 |
T12 | 0.825 |
hERG | 0.078 |
Ames | 0.231 |
ROA | 0.012 |
SkinSen | 0.215 |
Carcinogencity | 0.009 |
EI | 0.025 |
Respiratory | 0.437 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.549149 |