Chemoinformaics analysis of TRIDEC-1-ENE-3-5-7-9-11-PENTAYNE
Molecular Weight | 162.191 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 6 |
Exact Molecular Weight | 162.047 | nRing | 0 |
Solubility: LogS | -5.323 | nHRing | 0 |
Solubility: LogP | 4.947 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | 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 | 6 | 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 | 25.7108 |
nHD | 0 | BPOL | 6.01924 |
QED | 0.47 |
Synth | 4.416 |
Natural Product Likeliness | 2.028 |
NR-PPAR-gamma | 0.87 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.03 |
Pgp-sub | 0 |
HIA | 0.966 |
CACO-2 | -4.376 |
MDCK | 0.000153708 |
BBB | 0 |
PPB | 1.05702 |
VDSS | 1.244 |
FU | 0.0295244 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.839 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.755 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.502 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.201 |
CL | 7.227 |
T12 | 0.077 |
hERG | 0 |
Ames | 0.389 |
ROA | 0.866 |
SkinSen | 0.979 |
Carcinogencity | 0.296 |
EI | 0.986 |
Respiratory | 0.55 |
NR-Aromatase | 0.978 |
Antiviral | No |
Prediction | 0.666352 |