Chemoinformaics analysis of (Z) 9,17 octadecadienal
Molecular Weight | 264.453 | nRot | 15 |
Heavy Atom Molecular Weight | 232.197 | nRig | 3 |
Exact Molecular Weight | 264.245 | nRing | 0 |
Solubility: LogS | -5.917 | nHRing | 0 |
Solubility: LogP | 6.72 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 52.1994 |
nHD | 0 | BPOL | 32.9706 |
QED | 0.201 |
Synth | 2.465 |
Natural Product Likeliness | 1.146 |
NR-PPAR-gamma | 0.757 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.749 |
MDCK | 0.0000141 |
BBB | 0.942 |
PPB | 0.948173 |
VDSS | 2.426 |
FU | 0.0171996 |
CYP1A2-inh | 0.472 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.424 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.433 |
CYP2d6-sub | 0.631 |
CYP3a4-inh | 0.66 |
CYP3a4-sub | 0.054 |
CL | 3.809 |
T12 | 0.165 |
hERG | 0.102 |
Ames | 0.072 |
ROA | 0.011 |
SkinSen | 0.988 |
Carcinogencity | 0.163 |
EI | 0.972 |
Respiratory | 0.921 |
NR-Aromatase | 0.144 |
Antiviral | Yes |
Prediction | 0.626338 |