Chemoinformaics analysis of Kaempferol-3-sambubioside
Molecular Weight | 580.495 | nRot | 6 |
Heavy Atom Molecular Weight | 552.271 | nRig | 30 |
Exact Molecular Weight | 580.143 | nRing | 5 |
Solubility: LogS | -3.678 | nHRing | 3 |
Solubility: LogP | -0.366 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 74.1202 |
nHD | 9 | BPOL | 37.6378 |
QED | 0.156 |
Synth | 4.627 |
Natural Product Likeliness | 2.136 |
NR-PPAR-gamma | 0.641 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.988 |
HIA | 0.84 |
CACO-2 | -6.356 |
MDCK | 0.0000206 |
BBB | 0.114 |
PPB | 0.8466 |
VDSS | 0.634 |
FU | 0.2173 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.022 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.006 |
CL | 1.242 |
T12 | 0.689 |
hERG | 0.232 |
Ames | 0.817 |
ROA | 0.053 |
SkinSen | 0.155 |
Carcinogencity | 0.066 |
EI | 0.022 |
Respiratory | 0.014 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.770554 |