Chemoinformaics analysis of Menthatrienes
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -3.177 | nHRing | 0 |
Solubility: LogP | 3.158 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.516 |
Synth | 3.378 |
Natural Product Likeliness | 2.56 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.434 |
MDCK | 0.0000128 |
BBB | 0.366 |
PPB | 0.847241 |
VDSS | 2.517 |
FU | 0.237429 |
CYP1A2-inh | 0.783 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.356 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.356 |
CYP2c9-sub | 0.352 |
CYP2d6-inh | 0.345 |
CYP2d6-sub | 0.824 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.376 |
CL | 1.271 |
T12 | 0.713 |
hERG | 0.031 |
Ames | 0.022 |
ROA | 0.061 |
SkinSen | 0.949 |
Carcinogencity | 0.694 |
EI | 0.983 |
Respiratory | 0.578 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.948161 |