Chemoinformaics analysis of DODECAN-2-OL
Molecular Weight | 186.339 | nRot | 9 |
Heavy Atom Molecular Weight | 160.131 | nRig | 1 |
Exact Molecular Weight | 186.198 | nRing | 0 |
Solubility: LogS | -1.678 | nHRing | 0 |
Solubility: LogP | 2.177 | 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 | 0.568 |
Synth | 2.763 |
Natural Product Likeliness | 1.053 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.326 |
MDCK | 0.0000259 |
BBB | 0.998 |
PPB | 0.391819 |
VDSS | 0.845 |
FU | 0.528501 |
CYP1A2-inh | 0.327 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.486 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.502 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.229 |
CL | 10.078 |
T12 | 0.842 |
hERG | 0.015 |
Ames | 0.009 |
ROA | 0.03 |
SkinSen | 0.224 |
Carcinogencity | 0.039 |
EI | 0.978 |
Respiratory | 0.216 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.585374 |