Chemoinformaics analysis of Limonene aldehyde
Molecular Weight | 166.264 | nRot | 3 |
Heavy Atom Molecular Weight | 148.12 | nRig | 7 |
Exact Molecular Weight | 166.136 | nRing | 1 |
Solubility: LogS | -2.963 | nHRing | 0 |
Solubility: LogP | 3.09 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 31.1743 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.465 |
Synth | 3.814 |
Natural Product Likeliness | 2.569 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.407 |
MDCK | 0.0000176 |
BBB | 0.992 |
PPB | 0.587448 |
VDSS | 3.324 |
FU | 0.205959 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.477 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.464 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.531 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.592 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.262 |
CL | 12.313 |
T12 | 0.396 |
hERG | 0.011 |
Ames | 0.069 |
ROA | 0.012 |
SkinSen | 0.964 |
Carcinogencity | 0.884 |
EI | 0.981 |
Respiratory | 0.723 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.833632 |