Chemoinformaics analysis of Scroside C
Molecular Weight | 830.786 | nRot | 16 |
Heavy Atom Molecular Weight | 780.386 | nRig | 32 |
Exact Molecular Weight | 830.284 | nRing | 5 |
Solubility: LogS | -2.201 | nHRing | 3 |
Solubility: LogP | -0.552 | 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 | 5.367 |
Natural Product Likeliness | 1.389 |
NR-PPAR-gamma | 0.035 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.995 |
HIA | 0.998 |
CACO-2 | -6.715 |
MDCK | 0.0000978 |
BBB | 0.185 |
PPB | 0.813302 |
VDSS | 0.305 |
FU | 0.132654 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.021 |
CL | 0.844 |
T12 | 0.841 |
hERG | 0.432 |
Ames | 0.1 |
ROA | 0.015 |
SkinSen | 0.91 |
Carcinogencity | 0.021 |
EI | 0.008 |
Respiratory | 0.014 |
NR-Aromatase | 0.717 |
Antiviral | Yes |
Prediction | 0.676177 |