Chemoinformaics analysis of PERILLA-ALDEHYDE
Molecular Weight | 150.221 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -2.677 | nHRing | 0 |
Solubility: LogP | 2.431 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.436 |
Synth | 3.684 |
Natural Product Likeliness | 2.44 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.389 |
MDCK | 0.000025 |
BBB | 0.995 |
PPB | 0.542803 |
VDSS | 1.565 |
FU | 0.435472 |
CYP1A2-inh | 0.336 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.201 |
CYP2c19-sub | 0.747 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.27 |
CL | 5.276 |
T12 | 0.61 |
hERG | 0.024 |
Ames | 0.049 |
ROA | 0.016 |
SkinSen | 0.93 |
Carcinogencity | 0.889 |
EI | 0.987 |
Respiratory | 0.91 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.943663 |