Chemoinformaics analysis of SCILLAREN
Molecular Weight | 692.799 | nRot | 6 |
Heavy Atom Molecular Weight | 640.383 | nRig | 39 |
Exact Molecular Weight | 692.341 | nRing | 7 |
Solubility: LogS | -2.533 | nHRing | 3 |
Solubility: LogP | 0.473 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 105.219 |
nHD | 7 | BPOL | 61.7148 |
QED | 0.207 |
Synth | 5.571 |
Natural Product Likeliness | 2.494 |
NR-PPAR-gamma | 0.582 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.061 |
HIA | 0.991 |
CACO-2 | -5.67 |
MDCK | 0.000100802 |
BBB | 0.088 |
PPB | 0.874955 |
VDSS | 0.67 |
FU | 0.0909411 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.439 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.091 |
CL | 1.12 |
T12 | 0.056 |
hERG | 0.036 |
Ames | 0.111 |
ROA | 0.988 |
SkinSen | 0.005 |
Carcinogencity | 0.404 |
EI | 0.002 |
Respiratory | 0.476 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.846483 |