Chemoinformaics analysis of TETRACOSANAL
Molecular Weight | 352.647 | nRot | 22 |
Heavy Atom Molecular Weight | 304.263 | nRig | 1 |
Exact Molecular Weight | 352.371 | nRing | 0 |
Solubility: LogS | -6.974 | nHRing | 0 |
Solubility: LogP | 10.036 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | 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 | 48 | 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 | 72.8881 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.14 |
Synth | 1.75 |
Natural Product Likeliness | 0.555 |
NR-PPAR-gamma | 0.3 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.167 |
MDCK | 0.00000603 |
BBB | 0.019 |
PPB | 0.984446 |
VDSS | 4.443 |
FU | 0.00941747 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.469 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.019 |
CL | 3.928 |
T12 | 0.035 |
hERG | 0.59 |
Ames | 0.014 |
ROA | 0.01 |
SkinSen | 0.985 |
Carcinogencity | 0.046 |
EI | 0.93 |
Respiratory | 0.958 |
NR-Aromatase | 0.134 |
Antiviral | No |
Prediction | 0.641914 |