Chemoinformaics analysis of HEXADECAN-2-OL
Molecular Weight | 242.447 | nRot | 13 |
Heavy Atom Molecular Weight | 208.175 | nRig | 3 |
Exact Molecular Weight | 242.261 | nRing | 0 |
Solubility: LogS | -6.519 | nHRing | 0 |
Solubility: LogP | 7.603 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 50.193 |
nHD | 1 | BPOL | 34.109 |
QED | 0.2 |
Synth | 2.445 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.069 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.073 |
HIA | 0.005 |
CACO-2 | -4.653 |
MDCK | 0.000017 |
BBB | 0.219 |
PPB | 0.977275 |
VDSS | 2.139 |
FU | 0.0216111 |
CYP1A2-inh | 0.841 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.468 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.14 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.434 |
CYP3a4-sub | 0.064 |
CL | 3.579 |
T12 | 0.186 |
hERG | 0.062 |
Ames | 0.007 |
ROA | 0.009 |
SkinSen | 0.975 |
Carcinogencity | 0.195 |
EI | 0.984 |
Respiratory | 0.101 |
NR-Aromatase | 0.49 |
Antiviral | Yes |
Prediction | 0.722334 |