Chemoinformaics analysis of SCILLARENIN
Molecular Weight | 384.516 | nRot | 1 |
Heavy Atom Molecular Weight | 352.26 | nRig | 27 |
Exact Molecular Weight | 384.23 | nRing | 5 |
Solubility: LogS | -4.238 | nHRing | 1 |
Solubility: LogP | 2.964 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 64.6254 |
nHD | 2 | BPOL | 34.7066 |
QED | 0.713 |
Synth | 4.45 |
Natural Product Likeliness | 2.867 |
NR-PPAR-gamma | 0.721 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.832 |
Pgp-sub | 0.022 |
HIA | 0.03 |
CACO-2 | -4.769 |
MDCK | 0.0000233 |
BBB | 0.149 |
PPB | 0.95779 |
VDSS | 1.364 |
FU | 0.0398517 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.885 |
CYP2c19-inh | 0.197 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.716 |
CYP2d6-inh | 0.097 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.395 |
CYP3a4-sub | 0.573 |
CL | 12.298 |
T12 | 0.059 |
hERG | 0.05 |
Ames | 0.024 |
ROA | 0.978 |
SkinSen | 0.05 |
Carcinogencity | 0.788 |
EI | 0.007 |
Respiratory | 0.943 |
NR-Aromatase | 0.726 |
Antiviral | No |
Prediction | 0.612165 |