Chemoinformaics analysis of 2-BUTA-1,3-DIENYL-1,3,5-TRIMETHYLBENZENE
Molecular Weight | 172.271 | nRot | 2 |
Heavy Atom Molecular Weight | 156.143 | nRig | 6 |
Exact Molecular Weight | 172.125 | nRing | 1 |
Solubility: LogS | -2.516 | nHRing | 0 |
Solubility: LogP | 3.211 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 32.3787 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.602 |
Synth | 1.971 |
Natural Product Likeliness | 0.175 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.124 |
HIA | 0.005 |
CACO-2 | -4.506 |
MDCK | 0.0000238 |
BBB | 0.869 |
PPB | 0.942872 |
VDSS | 0.946 |
FU | 0.0489433 |
CYP1A2-inh | 0.792 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.288 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.709 |
CYP2d6-inh | 0.254 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.347 |
CL | 14.943 |
T12 | 0.722 |
hERG | 0.006 |
Ames | 0.029 |
ROA | 0.174 |
SkinSen | 0.896 |
Carcinogencity | 0.391 |
EI | 0.99 |
Respiratory | 0.207 |
NR-Aromatase | 0.151 |
Antiviral | No |
Prediction | 0.679402 |