Chemoinformaics analysis of Shinjulactone H
Molecular Weight | 364.438 | nRot | 0 |
Heavy Atom Molecular Weight | 336.214 | nRig | 23 |
Exact Molecular Weight | 364.189 | nRing | 4 |
Solubility: LogS | -1.752 | nHRing | 1 |
Solubility: LogP | 1.594 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 56.8822 |
nHD | 2 | BPOL | 32.4298 |
QED | 0.625 |
Synth | 5.228 |
Natural Product Likeliness | 3.222 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.193 |
Pgp-sub | 0.992 |
HIA | 0.012 |
CACO-2 | -5.063 |
MDCK | 0.000113683 |
BBB | 0.849 |
PPB | 0.465159 |
VDSS | 0.877 |
FU | 0.422439 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.357 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.736 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.156 |
CYP3a4-sub | 0.384 |
CL | 11.155 |
T12 | 0.781 |
hERG | 0.052 |
Ames | 0.02 |
ROA | 0.369 |
SkinSen | 0.106 |
Carcinogencity | 0.313 |
EI | 0.046 |
Respiratory | 0.968 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.54604 |