Chemoinformaics analysis of cinnamyl alcohol
Molecular Weight | 134.178 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 134.073 | nRing | 1 |
Solubility: LogS | -1.561 | nHRing | 0 |
Solubility: LogP | 1.832 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 22.4999 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.652 |
Synth | 1.803 |
Natural Product Likeliness | 1.14 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.044 |
HIA | 0.008 |
CACO-2 | -4.328 |
MDCK | 0.000024 |
BBB | 0.992 |
PPB | 0.857855 |
VDSS | 3.642 |
FU | 0.180341 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.244 |
CYP2c19-inh | 0.126 |
CYP2c19-sub | 0.412 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.655 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.737 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.264 |
CL | 10.153 |
T12 | 0.881 |
hERG | 0.047 |
Ames | 0.122 |
ROA | 0.053 |
SkinSen | 0.96 |
Carcinogencity | 0.078 |
EI | 0.994 |
Respiratory | 0.213 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.906329 |