Chemoinformaics analysis of 13-TRIDECANOLIDE
Molecular Weight | 212.333 | nRot | 0 |
Heavy Atom Molecular Weight | 188.141 | nRig | 15 |
Exact Molecular Weight | 212.178 | nRing | 1 |
Solubility: LogS | -5.116 | nHRing | 1 |
Solubility: LogP | 4.99 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | 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 | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.317 |
nHD | 0 | BPOL | 26.681 |
QED | 0.57 |
Synth | 2.352 |
Natural Product Likeliness | 0.54 |
NR-PPAR-gamma | 0.198 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.343 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.763 |
MDCK | 0.0000284 |
BBB | 0.631 |
PPB | 0.94864 |
VDSS | 0.725 |
FU | 0.0438351 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.696 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.416 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.093 |
CL | 7.192 |
T12 | 0.548 |
hERG | 0.204 |
Ames | 0.012 |
ROA | 0.043 |
SkinSen | 0.953 |
Carcinogencity | 0.229 |
EI | 0.982 |
Respiratory | 0.697 |
NR-Aromatase | 0.07 |
Antiviral | Yes |
Prediction | 0.792242 |