Chemoinformaics analysis of Sophoridine
Molecular Weight | 248.37 | nRot | 0 |
Heavy Atom Molecular Weight | 224.178 | nRig | 21 |
Exact Molecular Weight | 248.189 | nRing | 4 |
Solubility: LogS | -1.57 | nHRing | 4 |
Solubility: LogP | 1.636 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.055 |
nHD | 0 | BPOL | 28.365 |
QED | 0.653 |
Synth | 3.707 |
Natural Product Likeliness | 1.171 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.351 |
HIA | 0.011 |
CACO-2 | -4.796 |
MDCK | 0.00000953 |
BBB | 0.436 |
PPB | 0.219592 |
VDSS | 1.102 |
FU | 0.674633 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.62 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.746 |
CL | 4.608 |
T12 | 0.759 |
hERG | 0.038 |
Ames | 0.006 |
ROA | 0.141 |
SkinSen | 0.853 |
Carcinogencity | 0.349 |
EI | 0.367 |
Respiratory | 0.686 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.768425 |