Chemoinformaics analysis of DODECA-TRANS-2-TRANS-4-DIENOIC-ACID-ISOBUTYLAMIDE
Molecular Weight | 194.274 | nRot | 7 |
Heavy Atom Molecular Weight | 176.13 | nRig | 4 |
Exact Molecular Weight | 194.131 | nRing | 0 |
Solubility: LogS | -3.167 | nHRing | 0 |
Solubility: LogP | 3.985 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | 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 | 18 | 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 | 33.6463 |
nHD | 1 | BPOL | 18.9257 |
QED | 0.383 |
Synth | 2.62 |
Natural Product Likeliness | 1.886 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.01 |
CACO-2 | -4.68 |
MDCK | 0.0000249 |
BBB | 0.84 |
PPB | 0.945324 |
VDSS | 0.352 |
FU | 0.044971 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.424 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.099 |
CL | 0.867 |
T12 | 0.733 |
hERG | 0.103 |
Ames | 0.684 |
ROA | 0.922 |
SkinSen | 0.98 |
Carcinogencity | 0.41 |
EI | 0.979 |
Respiratory | 0.955 |
NR-Aromatase | 0.158 |
Antiviral | No |
Prediction | 0.657694 |