Chemoinformaics analysis of Cuminaldehyde
Molecular Weight | 148.205 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -2.949 | nHRing | 0 |
Solubility: LogP | 2.887 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 25.5035 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.589 |
Synth | 1.678 |
Natural Product Likeliness | -0.05 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.363 |
MDCK | 0.0000248 |
BBB | 0.966 |
PPB | 0.886448 |
VDSS | 1.177 |
FU | 0.1092 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.52 |
CYP2c19-inh | 0.582 |
CYP2c19-sub | 0.513 |
CYP2c9-inh | 0.287 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.078 |
CYP2d6-sub | 0.304 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.416 |
CL | 2.727 |
T12 | 0.345 |
hERG | 0.029 |
Ames | 0.023 |
ROA | 0.024 |
SkinSen | 0.153 |
Carcinogencity | 0.248 |
EI | 0.994 |
Respiratory | 0.961 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.899244 |