Chemoinformaics analysis of DODECAN-1-OL
Molecular Weight | 186.339 | nRot | 10 |
Heavy Atom Molecular Weight | 160.131 | nRig | 18 |
Exact Molecular Weight | 186.198 | nRing | 0 |
Solubility: LogS | -4.082 | nHRing | 0 |
Solubility: LogP | 6.359 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 38.1786 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.209 |
Synth | 5.269 |
Natural Product Likeliness | 2.032 |
NR-PPAR-gamma | 0.971 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.022 |
Pgp-sub | 0.006 |
HIA | 0.09 |
CACO-2 | -5.185 |
MDCK | 0.0000246 |
BBB | 0.005 |
PPB | 0.942159 |
VDSS | 1.309 |
FU | 0.0188505 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.232 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.589 |
CYP3a4-sub | 0.697 |
CL | 9.189 |
T12 | 0.032 |
hERG | 0.001 |
Ames | 0.004 |
ROA | 0.917 |
SkinSen | 0.038 |
Carcinogencity | 0.354 |
EI | 0.035 |
Respiratory | 0.98 |
NR-Aromatase | 0.717 |
Antiviral | Yes |
Prediction | 0.535574 |