Chemoinformaics analysis of Methyl carvicol
Molecular Weight | 148.205 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -3.37 | nHRing | 0 |
Solubility: LogP | 2.99 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 25.5035 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.598 |
Synth | 1.635 |
Natural Product Likeliness | 0.374 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.308 |
MDCK | 0.0000275 |
BBB | 0.659 |
PPB | 0.913521 |
VDSS | 1.054 |
FU | 0.0243967 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.752 |
CYP2c9-inh | 0.545 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.842 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.441 |
CYP3a4-sub | 0.498 |
CL | 12.054 |
T12 | 0.577 |
hERG | 0.044 |
Ames | 0.142 |
ROA | 0.031 |
SkinSen | 0.877 |
Carcinogencity | 0.738 |
EI | 0.984 |
Respiratory | 0.109 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.912744 |