Chemoinformaics analysis of 14-Methylhexadecanoic acid
Molecular Weight | 270.457 | nRot | 14 |
Heavy Atom Molecular Weight | 236.185 | nRig | 1 |
Exact Molecular Weight | 270.256 | nRing | 0 |
Solubility: LogS | -5.42 | nHRing | 0 |
Solubility: LogP | 6.875 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 52.665 |
nHD | 1 | BPOL | 34.977 |
QED | 0.405 |
Synth | 2.336 |
Natural Product Likeliness | 0.747 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.844 |
MDCK | 0.0000211 |
BBB | 0.069 |
PPB | 0.987982 |
VDSS | 0.579 |
FU | 0.00938577 |
CYP1A2-inh | 0.273 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.162 |
CYP2c19-sub | 0.168 |
CYP2c9-inh | 0.27 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.024 |
CL | 2.525 |
T12 | 0.545 |
hERG | 0.031 |
Ames | 0.005 |
ROA | 0.018 |
SkinSen | 0.892 |
Carcinogencity | 0.059 |
EI | 0.966 |
Respiratory | 0.892 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.68199 |