Chemoinformaics analysis of HEXENOIC-ACID
Molecular Weight | 194.139 | nRot | 5 |
Heavy Atom Molecular Weight | 184.059 | nRig | 2 |
Exact Molecular Weight | 194.043 | nRing | 0 |
Solubility: LogS | -0.15 | nHRing | 0 |
Solubility: LogP | -2.174 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 22.3019 |
nHD | 5 | BPOL | 11.7681 |
QED | 0.223 |
Synth | 3.863 |
Natural Product Likeliness | 0.849 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.069 |
HIA | 0.849 |
CACO-2 | -5.669 |
MDCK | 0.00513205 |
BBB | 0.799 |
PPB | 0.158045 |
VDSS | 0.264 |
FU | 0.679844 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.015 |
CL | 1.334 |
T12 | 0.787 |
hERG | 0.033 |
Ames | 0.028 |
ROA | 0.006 |
SkinSen | 0.102 |
Carcinogencity | 0.002 |
EI | 0.157 |
Respiratory | 0.317 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.881965 |