Chemoinformaics analysis of Leucopelargonidin
Molecular Weight | 290.271 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 17 |
Exact Molecular Weight | 290.079 | nRing | 3 |
Solubility: LogS | -3.19 | nHRing | 1 |
Solubility: LogP | 0.551 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 15 | 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 | 39.1971 |
nHD | 5 | BPOL | 15.7809 |
QED | 0.542 |
Synth | 3.496 |
Natural Product Likeliness | 2.217 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.101 |
CACO-2 | -5.975 |
MDCK | 0.00000414 |
BBB | 0.078 |
PPB | 0.863333 |
VDSS | 1.449 |
FU | 0.174968 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.242 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.213 |
CL | 10.767 |
T12 | 0.658 |
hERG | 0.036 |
Ames | 0.365 |
ROA | 0.293 |
SkinSen | 0.548 |
Carcinogencity | 0.057 |
EI | 0.178 |
Respiratory | 0.051 |
NR-Aromatase | 0.452 |
Antiviral | Yes |
Prediction | 0.886547 |