Chemoinformaics analysis of (11Z)-trideca-1,11-dien-3,5,7,9-tetrayne
Molecular Weight | 164.207 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 6 |
Exact Molecular Weight | 164.063 | nRing | 0 |
Solubility: LogS | -4.909 | nHRing | 0 |
Solubility: LogP | 4.807 | 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 | 0.478 |
Synth | 4.484 |
Natural Product Likeliness | 2.432 |
NR-PPAR-gamma | 0.891 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.68 |
CACO-2 | -4.124 |
MDCK | 0.000139802 |
BBB | 0 |
PPB | 1.04188 |
VDSS | 1.309 |
FU | 0.0278483 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.908 |
CYP2c19-sub | 0.659 |
CYP2c9-inh | 0.869 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.694 |
CYP2d6-sub | 0.434 |
CYP3a4-inh | 0.857 |
CYP3a4-sub | 0.289 |
CL | 6.968 |
T12 | 0.126 |
hERG | 0 |
Ames | 0.489 |
ROA | 0.858 |
SkinSen | 0.982 |
Carcinogencity | 0.453 |
EI | 0.99 |
Respiratory | 0.738 |
NR-Aromatase | 0.968 |
Antiviral | No |
Prediction | 0.694038 |