Chemoinformaics analysis of CIS-1,3-PENTADIENE
Molecular Weight | 68.119 | nRot | 1 |
Heavy Atom Molecular Weight | 60.055 | nRig | 2 |
Exact Molecular Weight | 68.0626 | nRing | 0 |
Solubility: LogS | -2.092 | nHRing | 0 |
Solubility: LogP | 2.228 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 13.6843 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.411 |
Synth | 3.592 |
Natural Product Likeliness | 2.127 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.004 |
CACO-2 | -4.231 |
MDCK | 0.0000338 |
BBB | 0.978 |
PPB | 0.426267 |
VDSS | 1.258 |
FU | 0.577103 |
CYP1A2-inh | 0.226 |
CYP1A2-sub | 0.611 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.271 |
CL | 8.582 |
T12 | 0.731 |
hERG | 0.009 |
Ames | 0.779 |
ROA | 0.382 |
SkinSen | 0.951 |
Carcinogencity | 0.854 |
EI | 0.996 |
Respiratory | 0.969 |
NR-Aromatase | 0.046 |
Antiviral | No |
Prediction | 0.956861 |