Chemoinformaics analysis of Scroside A
Molecular Weight | 830.786 | nRot | 16 |
Heavy Atom Molecular Weight | 780.386 | nRig | 32 |
Exact Molecular Weight | 830.284 | nRing | 5 |
Solubility: LogS | -2.18 | nHRing | 3 |
Solubility: LogP | -0.436 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 21 | No. of Arom Bond | 12 |
nHA | 21 | APOL | 111.972 |
nHD | 11 | BPOL | 66.6524 |
QED | 0.057 |
Synth | 5.352 |
Natural Product Likeliness | 1.381 |
NR-PPAR-gamma | 0.109 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.997 |
HIA | 0.999 |
CACO-2 | -6.7 |
MDCK | 0.0000885 |
BBB | 0.157 |
PPB | 0.861102 |
VDSS | 0.363 |
FU | 0.115709 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.012 |
CL | 0.775 |
T12 | 0.863 |
hERG | 0.522 |
Ames | 0.097 |
ROA | 0.036 |
SkinSen | 0.936 |
Carcinogencity | 0.039 |
EI | 0.016 |
Respiratory | 0.01 |
NR-Aromatase | 0.685 |
Antiviral | Yes |
Prediction | 0.705848 |