Chemoinformaics analysis of 1,16-Hexadecanediol
Molecular Weight | 258.446 | nRot | 15 |
Heavy Atom Molecular Weight | 224.174 | nRig | 0 |
Exact Molecular Weight | 258.256 | nRing | 0 |
Solubility: LogS | -4.271 | nHRing | 0 |
Solubility: LogP | 4.93 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | 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 | 16 | 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 | 50.995 |
nHD | 2 | BPOL | 34.109 |
QED | 0.427 |
Synth | 1.295 |
Natural Product Likeliness | 0.344 |
NR-PPAR-gamma | 0.326 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.013 |
HIA | 0.008 |
CACO-2 | -4.8 |
MDCK | 0.0000216 |
BBB | 0.076 |
PPB | 0.953926 |
VDSS | 1.494 |
FU | 0.022873 |
CYP1A2-inh | 0.466 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.154 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.034 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.04 |
CL | 7.163 |
T12 | 0.308 |
hERG | 0.183 |
Ames | 0.006 |
ROA | 0.023 |
SkinSen | 0.955 |
Carcinogencity | 0.065 |
EI | 0.951 |
Respiratory | 0.252 |
NR-Aromatase | 0.352 |
Antiviral | Yes |
Prediction | 0.722596 |