Chemoinformaics analysis of 16-Methylheptadecanoic acid
Molecular Weight | 284.484 | nRot | 15 |
Heavy Atom Molecular Weight | 248.196 | nRig | 1 |
Exact Molecular Weight | 284.272 | nRing | 0 |
Solubility: LogS | -5.9 | nHRing | 0 |
Solubility: LogP | 7.382 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.6685 |
nHD | 1 | BPOL | 36.9835 |
QED | 0.364 |
Synth | 1.824 |
Natural Product Likeliness | 0.495 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.935 |
MDCK | 0.0000199 |
BBB | 0.055 |
PPB | 0.989815 |
VDSS | 0.669 |
FU | 0.0103857 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.218 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.2 |
CYP2c9-sub | 0.993 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.021 |
CL | 2.483 |
T12 | 0.481 |
hERG | 0.044 |
Ames | 0.004 |
ROA | 0.022 |
SkinSen | 0.907 |
Carcinogencity | 0.053 |
EI | 0.974 |
Respiratory | 0.88 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.572815 |