Chemoinformaics analysis of Sappanchalcone
Molecular Weight | 286.283 | nRot | 4 |
Heavy Atom Molecular Weight | 272.171 | nRig | 14 |
Exact Molecular Weight | 286.084 | nRing | 2 |
Solubility: LogS | -2.763 | nHRing | 0 |
Solubility: LogP | 2.469 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 40.0651 |
nHD | 3 | BPOL | 16.6489 |
QED | 0.457 |
Synth | 2.174 |
Natural Product Likeliness | 0.894 |
NR-PPAR-gamma | 0.384 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.088 |
HIA | 0.008 |
CACO-2 | -4.828 |
MDCK | 0.0000129 |
BBB | 0.05 |
PPB | 0.986025 |
VDSS | 0.469 |
FU | 0.0143362 |
CYP1A2-inh | 0.929 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.58 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.471 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.848 |
CYP3a4-sub | 0.22 |
CL | 15.217 |
T12 | 0.932 |
hERG | 0.045 |
Ames | 0.811 |
ROA | 0.773 |
SkinSen | 0.952 |
Carcinogencity | 0.636 |
EI | 0.958 |
Respiratory | 0.639 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.807698 |