Chemoinformaics analysis of 1,17-HEPTADECANEDIOL
Molecular Weight | 272.473 | nRot | 16 |
Heavy Atom Molecular Weight | 236.185 | nRig | 0 |
Exact Molecular Weight | 272.272 | nRing | 0 |
Solubility: LogS | -4.782 | nHRing | 0 |
Solubility: LogP | 5.436 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | 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 | 36 | 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 | 2 | APOL | 53.9985 |
nHD | 2 | BPOL | 36.1155 |
QED | 0.395 |
Synth | 1.276 |
Natural Product Likeliness | 0.326 |
NR-PPAR-gamma | 0.436 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.011 |
HIA | 0.008 |
CACO-2 | -4.85 |
MDCK | 0.0000196 |
BBB | 0.047 |
PPB | 0.963762 |
VDSS | 1.687 |
FU | 0.0189668 |
CYP1A2-inh | 0.392 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.253 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.136 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.036 |
CL | 6.861 |
T12 | 0.256 |
hERG | 0.21 |
Ames | 0.006 |
ROA | 0.02 |
SkinSen | 0.958 |
Carcinogencity | 0.056 |
EI | 0.941 |
Respiratory | 0.301 |
NR-Aromatase | 0.339 |
Antiviral | Yes |
Prediction | 0.638833 |