Chemoinformaics analysis of TETRACOSAN-1-OL
Molecular Weight | 354.663 | nRot | 22 |
Heavy Atom Molecular Weight | 304.263 | nRig | 16 |
Exact Molecular Weight | 354.386 | nRing | 0 |
Solubility: LogS | -1.846 | nHRing | 0 |
Solubility: LogP | 2.48 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 74.2216 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.898 |
Synth | 3.574 |
Natural Product Likeliness | 1.615 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.472 |
HIA | 0.006 |
CACO-2 | -4.522 |
MDCK | 0.0000104 |
BBB | 0.974 |
PPB | 0.496233 |
VDSS | 3.247 |
FU | 0.324952 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.237 |
CYP2d6-inh | 0.816 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.785 |
CL | 15.097 |
T12 | 0.74 |
hERG | 0.197 |
Ames | 0.104 |
ROA | 0.046 |
SkinSen | 0.715 |
Carcinogencity | 0.081 |
EI | 0.031 |
Respiratory | 0.897 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.632914 |