Chemoinformaics analysis of Hexadecadienoic acid
Molecular Weight | 252.398 | nRot | 12 |
Heavy Atom Molecular Weight | 224.174 | nRig | 3 |
Exact Molecular Weight | 252.209 | nRing | 0 |
Solubility: LogS | -4.331 | nHRing | 0 |
Solubility: LogP | 5.639 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 46.9942 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.387 |
Synth | 2.428 |
Natural Product Likeliness | 1.462 |
NR-PPAR-gamma | 0.719 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.782 |
MDCK | 0.0000232 |
BBB | 0.325 |
PPB | 0.980395 |
VDSS | 0.39 |
FU | 0.0144701 |
CYP1A2-inh | 0.135 |
CYP1A2-sub | 0.318 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.698 |
CYP2c9-inh | 0.254 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.313 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.048 |
CL | 1.676 |
T12 | 0.775 |
hERG | 0.063 |
Ames | 0.022 |
ROA | 0.482 |
SkinSen | 0.971 |
Carcinogencity | 0.401 |
EI | 0.972 |
Respiratory | 0.958 |
NR-Aromatase | 0.24 |
Antiviral | Yes |
Prediction | 0.77575 |