Chemoinformaics analysis of Pteroside C
Molecular Weight | 396.436 | nRot | 5 |
Heavy Atom Molecular Weight | 368.212 | nRig | 17 |
Exact Molecular Weight | 396.178 | nRing | 3 |
Solubility: LogS | -1.688 | nHRing | 1 |
Solubility: LogP | 0.157 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 58.4862 |
nHD | 5 | BPOL | 32.4298 |
QED | 0.451 |
Synth | 4.348 |
Natural Product Likeliness | 2.405 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.856 |
HIA | 0.875 |
CACO-2 | -5.339 |
MDCK | 0.0000104 |
BBB | 0.153 |
PPB | 0.788323 |
VDSS | 1.534 |
FU | 0.149365 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.255 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.746 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.116 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.17 |
CL | 1.303 |
T12 | 0.493 |
hERG | 0.039 |
Ames | 0.434 |
ROA | 0.044 |
SkinSen | 0.101 |
Carcinogencity | 0.024 |
EI | 0.02 |
Respiratory | 0.031 |
NR-Aromatase | 0.476 |
Antiviral | Yes |
Prediction | 0.600216 |