Chemoinformaics analysis of Pteroside P
Molecular Weight | 396.436 | nRot | 6 |
Heavy Atom Molecular Weight | 368.212 | nRig | 17 |
Exact Molecular Weight | 396.178 | nRing | 3 |
Solubility: LogS | -2.296 | nHRing | 1 |
Solubility: LogP | 0.439 | 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 | 0.402 |
Synth | 4.532 |
Natural Product Likeliness | 2.207 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.216 |
HIA | 0.926 |
CACO-2 | -5.365 |
MDCK | 0.0000155 |
BBB | 0.28 |
PPB | 0.577577 |
VDSS | 1.184 |
FU | 0.280537 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.726 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.073 |
CL | 1.644 |
T12 | 0.723 |
hERG | 0.03 |
Ames | 0.175 |
ROA | 0.02 |
SkinSen | 0.074 |
Carcinogencity | 0.016 |
EI | 0.03 |
Respiratory | 0.042 |
NR-Aromatase | 0.447 |
Antiviral | Yes |
Prediction | 0.549287 |