Chemoinformaics analysis of Schisantherin A
Molecular Weight | 536.577 | nRot | 6 |
Heavy Atom Molecular Weight | 504.321 | nRig | 29 |
Exact Molecular Weight | 536.205 | nRing | 5 |
Solubility: LogS | -5.146 | nHRing | 1 |
Solubility: LogP | 4.792 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 78.6554 |
nHD | 1 | BPOL | 45.1226 |
QED | 0.438 |
Synth | 3.867 |
Natural Product Likeliness | 1.674 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.696 |
MDCK | 0.0000401 |
BBB | 0.026 |
PPB | 0.85372 |
VDSS | 0.494 |
FU | 0.0926907 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.964 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.889 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.714 |
CYP3a4-inh | 0.937 |
CYP3a4-sub | 0.761 |
CL | 8.907 |
T12 | 0.068 |
hERG | 0.181 |
Ames | 0.037 |
ROA | 0.044 |
SkinSen | 0.114 |
Carcinogencity | 0.472 |
EI | 0.331 |
Respiratory | 0.756 |
NR-Aromatase | 0.665 |
Antiviral | Yes |
Prediction | 0.870685 |