Chemoinformaics analysis of Carvacrol methyl ether
Molecular Weight | 164.248 | nRot | 2 |
Heavy Atom Molecular Weight | 148.12 | nRig | 6 |
Exact Molecular Weight | 164.12 | nRing | 1 |
Solubility: LogS | -4.249 | nHRing | 0 |
Solubility: LogP | 3.979 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 29.8407 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.652 |
Synth | 1.546 |
Natural Product Likeliness | -0.339 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0.066 |
HIA | 0.006 |
CACO-2 | -4.462 |
MDCK | 0.0000209 |
BBB | 0.823 |
PPB | 0.950995 |
VDSS | 2.77 |
FU | 0.0540872 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.804 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.513 |
CYP2c9-sub | 0.8 |
CYP2d6-inh | 0.601 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.252 |
CYP3a4-sub | 0.603 |
CL | 8.666 |
T12 | 0.343 |
hERG | 0.026 |
Ames | 0.029 |
ROA | 0.049 |
SkinSen | 0.133 |
Carcinogencity | 0.358 |
EI | 0.989 |
Respiratory | 0.03 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.787482 |