Chemoinformaics analysis of (E)-Hexadec-11-enal
Molecular Weight | 238.415 | nRot | 13 |
Heavy Atom Molecular Weight | 208.175 | nRig | 2 |
Exact Molecular Weight | 238.23 | nRing | 0 |
Solubility: LogS | -4.969 | nHRing | 0 |
Solubility: LogP | 5.693 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 47.5258 |
nHD | 0 | BPOL | 30.9642 |
QED | 0.237 |
Synth | 2.275 |
Natural Product Likeliness | 1.251 |
NR-PPAR-gamma | 0.49 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.786 |
MDCK | 0.0000194 |
BBB | 0.728 |
PPB | 0.951849 |
VDSS | 4.352 |
FU | 0.0122042 |
CYP1A2-inh | 0.432 |
CYP1A2-sub | 0.206 |
CYP2c19-inh | 0.432 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.263 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.471 |
CYP2d6-sub | 0.41 |
CYP3a4-inh | 0.375 |
CYP3a4-sub | 0.052 |
CL | 2.963 |
T12 | 0.477 |
hERG | 0.263 |
Ames | 0.008 |
ROA | 0.01 |
SkinSen | 0.976 |
Carcinogencity | 0.103 |
EI | 0.941 |
Respiratory | 0.947 |
NR-Aromatase | 0.148 |
Antiviral | Yes |
Prediction | 0.743527 |