Chemoinformaics analysis of Cinnamolaurine
Molecular Weight | 297.354 | nRot | 2 |
Heavy Atom Molecular Weight | 278.202 | nRig | 21 |
Exact Molecular Weight | 297.137 | nRing | 4 |
Solubility: LogS | -2.122 | nHRing | 2 |
Solubility: LogP | 2.889 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 46.2351 |
nHD | 1 | BPOL | 24.2429 |
QED | 0.925 |
Synth | 2.768 |
Natural Product Likeliness | 1.047 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.545 |
HIA | 0.002 |
CACO-2 | -4.776 |
MDCK | 0.0000221 |
BBB | 0.992 |
PPB | 0.895769 |
VDSS | 2.206 |
FU | 0.0865675 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.818 |
CYP2c19-inh | 0.806 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.645 |
CYP2d6-inh | 0.984 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.856 |
CYP3a4-sub | 0.824 |
CL | 19.777 |
T12 | 0.688 |
hERG | 0.603 |
Ames | 0.377 |
ROA | 0.689 |
SkinSen | 0.615 |
Carcinogencity | 0.826 |
EI | 0.012 |
Respiratory | 0.828 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.703883 |