Chemoinformaics analysis of Sinapaldehyde
Molecular Weight | 208.213 | nRot | 4 |
Heavy Atom Molecular Weight | 196.117 | nRig | 8 |
Exact Molecular Weight | 208.074 | nRing | 1 |
Solubility: LogS | -2.296 | nHRing | 0 |
Solubility: LogP | 1.456 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 29.5795 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.603 |
Synth | 2.264 |
Natural Product Likeliness | 1.115 |
NR-PPAR-gamma | 0.496 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.035 |
HIA | 0.045 |
CACO-2 | -4.643 |
MDCK | 0.0000152 |
BBB | 0.881 |
PPB | 0.886514 |
VDSS | 0.745 |
FU | 0.107283 |
CYP1A2-inh | 0.852 |
CYP1A2-sub | 0.897 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.744 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.743 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.234 |
CL | 8.723 |
T12 | 0.91 |
hERG | 0.022 |
Ames | 0.417 |
ROA | 0.94 |
SkinSen | 0.956 |
Carcinogencity | 0.805 |
EI | 0.92 |
Respiratory | 0.957 |
NR-Aromatase | 0.592 |
Antiviral | No |
Prediction | 0.667124 |