Chemoinformaics analysis of 3-Oxo-p-menth-1-en-7-al
Molecular Weight | 166.22 | nRot | 2 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -1.351 | nHRing | 0 |
Solubility: LogP | 1.771 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.705 |
Synth | 2.015 |
Natural Product Likeliness | 0.978 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.013 |
HIA | 0.004 |
CACO-2 | -4.257 |
MDCK | 0.0000177 |
BBB | 0.355 |
PPB | 0.743137 |
VDSS | 1.919 |
FU | 0.235047 |
CYP1A2-inh | 0.846 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.207 |
CYP2c19-sub | 0.608 |
CYP2c9-inh | 0.131 |
CYP2c9-sub | 0.67 |
CYP2d6-inh | 0.652 |
CYP2d6-sub | 0.805 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.438 |
CL | 11.06 |
T12 | 0.844 |
hERG | 0.013 |
Ames | 0.3 |
ROA | 0.415 |
SkinSen | 0.447 |
Carcinogencity | 0.156 |
EI | 0.969 |
Respiratory | 0.145 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.930349 |