Chemoinformaics analysis of TETRACOS-1-ENE
Molecular Weight | 336.648 | nRot | 21 |
Heavy Atom Molecular Weight | 288.264 | nRig | 24 |
Exact Molecular Weight | 336.376 | nRing | 0 |
Solubility: LogS | -3.742 | nHRing | 0 |
Solubility: LogP | 2.73 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 72.0861 |
nHD | 0 | BPOL | 48.1539 |
QED | 0.609 |
Synth | 4.965 |
Natural Product Likeliness | 1.973 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.913 |
Pgp-sub | 0.072 |
HIA | 0.006 |
CACO-2 | -4.821 |
MDCK | 0.000025 |
BBB | 0.991 |
PPB | 0.640996 |
VDSS | 1.647 |
FU | 0.44027 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.21 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.179 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.921 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.944 |
CYP3a4-sub | 0.766 |
CL | 8.722 |
T12 | 0.156 |
hERG | 0.428 |
Ames | 0.026 |
ROA | 0.874 |
SkinSen | 0.036 |
Carcinogencity | 0.936 |
EI | 0.017 |
Respiratory | 0.932 |
NR-Aromatase | 0.779 |
Antiviral | No |
Prediction | 0.651314 |