Chemoinformaics analysis of 3-Tetradecynoic acid
Molecular Weight | 224.344 | nRot | 9 |
Heavy Atom Molecular Weight | 200.152 | nRig | 1 |
Exact Molecular Weight | 224.178 | nRing | 0 |
Solubility: LogS | -0.531 | nHRing | 0 |
Solubility: LogP | 1.116 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.987 |
nHD | 1 | BPOL | 24.945 |
QED | 0.462 |
Synth | 3.325 |
Natural Product Likeliness | 1.884 |
NR-PPAR-gamma | 0.456 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.276 |
MDCK | 0.0000309 |
BBB | 0.98 |
PPB | 0.412158 |
VDSS | 1.885 |
FU | 0.734449 |
CYP1A2-inh | 0.181 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.739 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.218 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.379 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.254 |
CL | 9.973 |
T12 | 0.815 |
hERG | 0.042 |
Ames | 0.049 |
ROA | 0.031 |
SkinSen | 0.954 |
Carcinogencity | 0.045 |
EI | 0.996 |
Respiratory | 0.809 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.784108 |