Chemoinformaics analysis of 2-Hexenoic acid
Molecular Weight | 114.144 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 2 |
Exact Molecular Weight | 114.068 | nRing | 0 |
Solubility: LogS | -0.735 | nHRing | 0 |
Solubility: LogP | 1.819 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 18.2919 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.563 |
Synth | 2.618 |
Natural Product Likeliness | 1.832 |
NR-PPAR-gamma | 0.21 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.614 |
MDCK | 0.0000929 |
BBB | 0.844 |
PPB | 0.381045 |
VDSS | 0.245 |
FU | 0.401669 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.051 |
CL | 9.438 |
T12 | 0.85 |
hERG | 0.004 |
Ames | 0.01 |
ROA | 0.029 |
SkinSen | 0.339 |
Carcinogencity | 0.176 |
EI | 0.995 |
Respiratory | 0.134 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.945276 |