Chemoinformaics analysis of 2-Dodecenoic acid
Molecular Weight | 198.306 | nRot | 9 |
Heavy Atom Molecular Weight | 176.13 | nRig | 34 |
Exact Molecular Weight | 198.162 | nRing | 0 |
Solubility: LogS | -3.789 | nHRing | 0 |
Solubility: LogP | 2.971 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 36.3134 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.101 |
Synth | 5.906 |
Natural Product Likeliness | 2.883 |
NR-PPAR-gamma | 0.935 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.014 |
HIA | 0.928 |
CACO-2 | -5.595 |
MDCK | 0.000109209 |
BBB | 0.156 |
PPB | 0.850536 |
VDSS | 0.593 |
FU | 0.137546 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.676 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.032 |
CL | 1.236 |
T12 | 0.049 |
hERG | 0.006 |
Ames | 0.031 |
ROA | 0.14 |
SkinSen | 0.002 |
Carcinogencity | 0.02 |
EI | 0.003 |
Respiratory | 0.722 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.604668 |