Chemoinformaics analysis of (Z)-5-TETRADECEN-14-OLIDE
Molecular Weight | 224.344 | nRot | 0 |
Heavy Atom Molecular Weight | 200.152 | nRig | 16 |
Exact Molecular Weight | 224.178 | nRing | 1 |
Solubility: LogS | -5.006 | nHRing | 1 |
Solubility: LogP | 5.033 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
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 | 2 | APOL | 40.987 |
nHD | 0 | BPOL | 26.681 |
QED | 0.459 |
Synth | 2.795 |
Natural Product Likeliness | 0.826 |
NR-PPAR-gamma | 0.38 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.026 |
HIA | 0.004 |
CACO-2 | -4.66 |
MDCK | 0.0000297 |
BBB | 0.362 |
PPB | 0.960125 |
VDSS | 1.068 |
FU | 0.041417 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.182 |
CYP2c19-inh | 0.745 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.603 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.491 |
CYP3a4-sub | 0.091 |
CL | 9.589 |
T12 | 0.528 |
hERG | 0.172 |
Ames | 0.009 |
ROA | 0.027 |
SkinSen | 0.966 |
Carcinogencity | 0.512 |
EI | 0.979 |
Respiratory | 0.511 |
NR-Aromatase | 0.171 |
Antiviral | Yes |
Prediction | 0.794058 |