Chemoinformaics analysis of SENBUSINE-A
Molecular Weight | 423.55 | nRot | 4 |
Heavy Atom Molecular Weight | 386.254 | nRig | 24 |
Exact Molecular Weight | 423.262 | nRing | 6 |
Solubility: LogS | -2.102 | nHRing | 1 |
Solubility: LogP | -0.037 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 68.9933 |
nHD | 4 | BPOL | 42.3007 |
QED | 0.499 |
Synth | 7.144 |
Natural Product Likeliness | 3.613 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.489 |
HIA | 0.955 |
CACO-2 | -5.159 |
MDCK | 0.0000807 |
BBB | 0.126 |
PPB | 0.135339 |
VDSS | 1.967 |
FU | 0.680773 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.269 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.143 |
CL | 4.561 |
T12 | 0.037 |
hERG | 0.04 |
Ames | 0.062 |
ROA | 0.272 |
SkinSen | 0.027 |
Carcinogencity | 0.026 |
EI | 0.004 |
Respiratory | 0.978 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.733662 |