Chemoinformaics analysis of 15-deoxy-1?-hydroxy-4(4E)-jatrogrossidentadione
Molecular Weight | 318.457 | nRot | 0 |
Heavy Atom Molecular Weight | 288.217 | nRig | 18 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -4.408 | nHRing | 0 |
Solubility: LogP | 3.403 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 2 | BPOL | 30.9642 |
QED | 0.719 |
Synth | 5.196 |
Natural Product Likeliness | 2.259 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.383 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.665 |
MDCK | 0.0000148 |
BBB | 0.996 |
PPB | 0.893232 |
VDSS | 1.455 |
FU | 0.0868232 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.627 |
CYP2c19-inh | 0.876 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.793 |
CYP2c9-sub | 0.35 |
CYP2d6-inh | 0.448 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.88 |
CYP3a4-sub | 0.596 |
CL | 9.343 |
T12 | 0.088 |
hERG | 0.029 |
Ames | 0.011 |
ROA | 0.071 |
SkinSen | 0.791 |
Carcinogencity | 0.498 |
EI | 0.147 |
Respiratory | 0.955 |
NR-Aromatase | 0.826 |
Antiviral | No |
Prediction | 0.667212 |