Chemoinformaics analysis of Scutianine D
Molecular Weight | 584.717 | nRot | 8 |
Heavy Atom Molecular Weight | 544.397 | nRig | 33 |
Exact Molecular Weight | 584.3 | nRing | 5 |
Solubility: LogS | -4.174 | nHRing | 2 |
Solubility: LogP | 3.93 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 18 |
nHA | 6 | APOL | 91.8617 |
nHD | 4 | BPOL | 47.8883 |
QED | 0.277 |
Synth | 5.305 |
Natural Product Likeliness | 1.05 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.009 |
HIA | 0.023 |
CACO-2 | -5.489 |
MDCK | 0.00000829 |
BBB | 0.279 |
PPB | 0.948037 |
VDSS | 2.808 |
FU | 0.0194919 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.841 |
CYP2c19-sub | 0.813 |
CYP2c9-inh | 0.927 |
CYP2c9-sub | 0.22 |
CYP2d6-inh | 0.904 |
CYP2d6-sub | 0.444 |
CYP3a4-inh | 0.965 |
CYP3a4-sub | 0.516 |
CL | 3.202 |
T12 | 0.376 |
hERG | 0.467 |
Ames | 0.047 |
ROA | 0.531 |
SkinSen | 0.029 |
Carcinogencity | 0.024 |
EI | 0.005 |
Respiratory | 0.067 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.892719 |