Chemoinformaics analysis of Cyclohexa-1,3-diene-1-carbaldehyde
Molecular Weight | 108.14 | nRot | 1 |
Heavy Atom Molecular Weight | 100.076 | nRig | 7 |
Exact Molecular Weight | 108.058 | nRing | 1 |
Solubility: LogS | -1.592 | nHRing | 0 |
Solubility: LogP | 1.338 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 16 | 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 | 8 | 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 | 17.8263 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.465 |
Synth | 3.423 |
Natural Product Likeliness | 2.742 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.023 |
CACO-2 | -4.411 |
MDCK | 0.0000274 |
BBB | 0.986 |
PPB | 0.627589 |
VDSS | 1.147 |
FU | 0.441292 |
CYP1A2-inh | 0.339 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.579 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.2 |
CL | 2.744 |
T12 | 0.761 |
hERG | 0.027 |
Ames | 0.739 |
ROA | 0.815 |
SkinSen | 0.962 |
Carcinogencity | 0.803 |
EI | 0.99 |
Respiratory | 0.887 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.944513 |