Chemoinformaics analysis of 2,2-Dimethyl-3,4-pentadienal
Molecular Weight | 110.156 | nRot | 2 |
Heavy Atom Molecular Weight | 100.076 | nRig | 24 |
Exact Molecular Weight | 110.073 | nRing | 0 |
Solubility: LogS | -3.878 | nHRing | 0 |
Solubility: LogP | 0.775 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 1 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.1599 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.35 |
Synth | 3.875 |
Natural Product Likeliness | 1.923 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.922 |
HIA | 0.737 |
CACO-2 | -5.92 |
MDCK | 0.00000571 |
BBB | 0.028 |
PPB | 0.912039 |
VDSS | 0.831 |
FU | 0.100552 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.493 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.028 |
CL | 2.377 |
T12 | 0.563 |
hERG | 0.073 |
Ames | 0.676 |
ROA | 0.055 |
SkinSen | 0.368 |
Carcinogencity | 0.32 |
EI | 0.069 |
Respiratory | 0.052 |
NR-Aromatase | 0.915 |
Antiviral | No |
Prediction | 0.952251 |