Chemoinformaics analysis of 11-Hexacosenoic acid Antimicrobial
Molecular Weight | 394.684 | nRot | 23 |
Heavy Atom Molecular Weight | 344.284 | nRig | 2 |
Exact Molecular Weight | 394.381 | nRing | 0 |
Solubility: LogS | -6.774 | nHRing | 0 |
Solubility: LogP | 10.276 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 78.3636 |
nHD | 1 | BPOL | 51.0284 |
QED | 0.138 |
Synth | 2.077 |
Natural Product Likeliness | 0.621 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.139 |
MDCK | 0.0000118 |
BBB | 0.01 |
PPB | 0.996448 |
VDSS | 1.951 |
FU | 0.00812144 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.147 |
CYP2c19-inh | 0.215 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.006 |
CL | 2.802 |
T12 | 0.184 |
hERG | 0.189 |
Ames | 0.004 |
ROA | 0.007 |
SkinSen | 0.969 |
Carcinogencity | 0.042 |
EI | 0.918 |
Respiratory | 0.537 |
NR-Aromatase | 0.21 |
Antiviral | No |
Prediction | 0.576397 |