Chemoinformaics analysis of Cerasin
Molecular Weight | 330.336 | nRot | 6 |
Heavy Atom Molecular Weight | 312.192 | nRig | 14 |
Exact Molecular Weight | 330.11 | nRing | 2 |
Solubility: LogS | -4.482 | nHRing | 0 |
Solubility: LogP | 3.129 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 46.8743 |
nHD | 2 | BPOL | 24.1337 |
QED | 0.625 |
Synth | 2.272 |
Natural Product Likeliness | 0.69 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.785 |
HIA | 0.018 |
CACO-2 | -4.854 |
MDCK | 0.0000145 |
BBB | 0.051 |
PPB | 0.959255 |
VDSS | 0.474 |
FU | 0.0306152 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.841 |
CYP2c19-sub | 0.154 |
CYP2c9-inh | 0.574 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.713 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.902 |
CYP3a4-sub | 0.232 |
CL | 12.39 |
T12 | 0.827 |
hERG | 0.084 |
Ames | 0.416 |
ROA | 0.279 |
SkinSen | 0.766 |
Carcinogencity | 0.353 |
EI | 0.974 |
Respiratory | 0.697 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.807577 |