Chemoinformaics analysis of Caryachine
Molecular Weight | 325.364 | nRot | 1 |
Heavy Atom Molecular Weight | 306.212 | nRig | 1 |
Exact Molecular Weight | 325.131 | nRing | 5 |
Solubility: LogS | -2.959 | nHRing | 3 |
Solubility: LogP | 3.253 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 48.7071 |
nHD | 1 | BPOL | 25.9789 |
QED | 0.438 |
Synth | 1.525 |
Natural Product Likeliness | 0.221 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.342 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.342 |
MDCK | 0.0000289 |
BBB | 0.961 |
PPB | 0.852792 |
VDSS | 0.544 |
FU | 0.207887 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.673 |
CYP2c19-inh | 0.784 |
CYP2c19-sub | 0.497 |
CYP2c9-inh | 0.552 |
CYP2c9-sub | 0.771 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.196 |
CL | 9.234 |
T12 | 0.796 |
hERG | 0.051 |
Ames | 0.008 |
ROA | 0.067 |
SkinSen | 0.842 |
Carcinogencity | 0.243 |
EI | 0.985 |
Respiratory | 0.282 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.771092 |