Chemoinformaics analysis of Cassiachromone
Molecular Weight | 232.235 | nRot | 2 |
Heavy Atom Molecular Weight | 220.139 | nRig | 13 |
Exact Molecular Weight | 232.074 | nRing | 2 |
Solubility: LogS | -2.084 | nHRing | 1 |
Solubility: LogP | 1.427 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 32.9195 |
nHD | 1 | BPOL | 15.5105 |
QED | 0.859 |
Synth | 2.657 |
Natural Product Likeliness | 1.736 |
NR-PPAR-gamma | 0.36 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.996 |
HIA | 0.008 |
CACO-2 | -4.711 |
MDCK | 0.0000159 |
BBB | 0.037 |
PPB | 0.782713 |
VDSS | 0.811 |
FU | 0.252705 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.523 |
CYP2c19-sub | 0.347 |
CYP2c9-inh | 0.234 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.259 |
CYP2d6-sub | 0.845 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.325 |
CL | 8.211 |
T12 | 0.86 |
hERG | 0.024 |
Ames | 0.283 |
ROA | 0.076 |
SkinSen | 0.744 |
Carcinogencity | 0.028 |
EI | 0.818 |
Respiratory | 0.134 |
NR-Aromatase | 0.218 |
Antiviral | No |
Prediction | 0.647286 |