Chemoinformaics analysis of Pteroside D
Molecular Weight | 410.463 | nRot | 5 |
Heavy Atom Molecular Weight | 380.223 | nRig | 17 |
Exact Molecular Weight | 410.194 | nRing | 3 |
Solubility: LogS | -2.046 | nHRing | 1 |
Solubility: LogP | 0.743 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 61.4898 |
nHD | 5 | BPOL | 34.4362 |
QED | 0.455 |
Synth | 4.408 |
Natural Product Likeliness | 2.363 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.176 |
Pgp-sub | 0.962 |
HIA | 0.823 |
CACO-2 | -5.242 |
MDCK | 0.00000863 |
BBB | 0.181 |
PPB | 0.714296 |
VDSS | 1.401 |
FU | 0.212586 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.591 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.111 |
CL | 1.871 |
T12 | 0.498 |
hERG | 0.029 |
Ames | 0.559 |
ROA | 0.074 |
SkinSen | 0.167 |
Carcinogencity | 0.035 |
EI | 0.013 |
Respiratory | 0.074 |
NR-Aromatase | 0.662 |
Antiviral | Yes |
Prediction | 0.668269 |