Chemoinformaics analysis of SENKYUNOLIDE-J
Molecular Weight | 226.272 | nRot | 3 |
Heavy Atom Molecular Weight | 208.128 | nRig | 10 |
Exact Molecular Weight | 226.121 | nRing | 2 |
Solubility: LogS | -2.511 | nHRing | 1 |
Solubility: LogP | 2.034 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 35.2503 |
nHD | 2 | BPOL | 20.6617 |
QED | 0.733 |
Synth | 3.945 |
Natural Product Likeliness | 1.349 |
NR-PPAR-gamma | 0.559 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.138 |
HIA | 0.067 |
CACO-2 | -4.884 |
MDCK | 0.0000147 |
BBB | 0.342 |
PPB | 0.928735 |
VDSS | 1.669 |
FU | 0.125664 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.745 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.683 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.412 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.08 |
CL | 6.688 |
T12 | 0.787 |
hERG | 0.006 |
Ames | 0.076 |
ROA | 0.414 |
SkinSen | 0.156 |
Carcinogencity | 0.074 |
EI | 0.011 |
Respiratory | 0.469 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.648821 |