Chemoinformaics analysis of Tridec-1,3-diene-5,7,9,11-tetrayne
Molecular Weight | 164.207 | nRot | 1 |
Heavy Atom Molecular Weight | 156.143 | nRig | 6 |
Exact Molecular Weight | 164.063 | nRing | 0 |
Solubility: LogS | -4.991 | nHRing | 0 |
Solubility: LogP | 4.795 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 27.0443 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.409 |
Synth | 4.314 |
Natural Product Likeliness | 2.947 |
NR-PPAR-gamma | 0.82 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0 |
HIA | 0.578 |
CACO-2 | -4.048 |
MDCK | 0.000146212 |
BBB | 0.001 |
PPB | 1.0356 |
VDSS | 1.14 |
FU | 0.0295162 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.9 |
CYP2c19-sub | 0.568 |
CYP2c9-inh | 0.859 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.744 |
CYP2d6-sub | 0.545 |
CYP3a4-inh | 0.837 |
CYP3a4-sub | 0.283 |
CL | 5.879 |
T12 | 0.103 |
hERG | 0 |
Ames | 0.443 |
ROA | 0.895 |
SkinSen | 0.978 |
Carcinogencity | 0.282 |
EI | 0.993 |
Respiratory | 0.78 |
NR-Aromatase | 0.955 |
Antiviral | No |
Prediction | 0.695638 |