Chemoinformaics analysis of Pteroside Z
Molecular Weight | 394.464 | nRot | 5 |
Heavy Atom Molecular Weight | 364.224 | nRig | 17 |
Exact Molecular Weight | 394.199 | nRing | 3 |
Solubility: LogS | -2.875 | nHRing | 1 |
Solubility: LogP | 1.628 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 60.6878 |
nHD | 4 | BPOL | 34.4362 |
QED | 0.572 |
Synth | 4.106 |
Natural Product Likeliness | 2.219 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.296 |
HIA | 0.464 |
CACO-2 | -5.15 |
MDCK | 0.00000447 |
BBB | 0.135 |
PPB | 0.863808 |
VDSS | 1.551 |
FU | 0.118297 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.551 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.169 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.121 |
CL | 1.598 |
T12 | 0.629 |
hERG | 0.033 |
Ames | 0.654 |
ROA | 0.066 |
SkinSen | 0.101 |
Carcinogencity | 0.046 |
EI | 0.023 |
Respiratory | 0.026 |
NR-Aromatase | 0.733 |
Antiviral | Yes |
Prediction | 0.613229 |