Chemoinformaics analysis of Heptadecanoic acid
Molecular Weight | 270.457 | nRot | 15 |
Heavy Atom Molecular Weight | 236.185 | nRig | 10 |
Exact Molecular Weight | 270.256 | nRing | 0 |
Solubility: LogS | -5.318 | nHRing | 0 |
Solubility: LogP | 4.617 | 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 | 0.648 |
Synth | 3.174 |
Natural Product Likeliness | 0.709 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.047 |
Pgp-sub | 0.014 |
HIA | 0.003 |
CACO-2 | -4.49 |
MDCK | 0.0000139 |
BBB | 0.677 |
PPB | 0.959095 |
VDSS | 2.572 |
FU | 0.0453786 |
CYP1A2-inh | 0.808 |
CYP1A2-sub | 0.918 |
CYP2c19-inh | 0.895 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.85 |
CYP2c9-sub | 0.6 |
CYP2d6-inh | 0.458 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.594 |
CYP3a4-sub | 0.724 |
CL | 7.6 |
T12 | 0.167 |
hERG | 0.382 |
Ames | 0.042 |
ROA | 0.088 |
SkinSen | 0.379 |
Carcinogencity | 0.177 |
EI | 0.082 |
Respiratory | 0.363 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.667567 |