Chemoinformaics analysis of (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione
Molecular Weight | 333.384 | nRot | 0 |
Heavy Atom Molecular Weight | 310.2 | nRig | 23 |
Exact Molecular Weight | 333.158 | nRing | 3 |
Solubility: LogS | -2.484 | nHRing | 3 |
Solubility: LogP | 1.432 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 50.5062 |
nHD | 1 | BPOL | 29.9918 |
QED | 0.407 |
Synth | 5.131 |
Natural Product Likeliness | 2.861 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.593 |
MDCK | 0.0000315 |
BBB | 0.735 |
PPB | 0.476673 |
VDSS | 1.634 |
FU | 0.658748 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.534 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0.168 |
CYP2d6-sub | 0.263 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.505 |
CL | 5.108 |
T12 | 0.848 |
hERG | 0.015 |
Ames | 0.545 |
ROA | 0.815 |
SkinSen | 0.702 |
Carcinogencity | 0.934 |
EI | 0.126 |
Respiratory | 0.769 |
NR-Aromatase | 0.298 |
Antiviral | Yes |
Prediction | 0.759061 |