Chemoinformaics analysis of Xyloccensin D
Molecular Weight | 686.795 | nRot | 9 |
Heavy Atom Molecular Weight | 636.395 | nRig | 31 |
Exact Molecular Weight | 686.33 | nRing | 6 |
Solubility: LogS | -5.223 | nHRing | 4 |
Solubility: LogP | 4.976 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 12 | APOL | 104.754 |
nHD | 2 | BPOL | 64.0483 |
QED | 0.278 |
Synth | 7.103 |
Natural Product Likeliness | 1.871 |
NR-PPAR-gamma | 0.889 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.02 |
HIA | 0.061 |
CACO-2 | -5.164 |
MDCK | 0.0000484 |
BBB | 0.922 |
PPB | 0.940651 |
VDSS | 2.067 |
FU | 0.0551116 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.301 |
CYP2c19-inh | 0.301 |
CYP2c19-sub | 0.807 |
CYP2c9-inh | 0.782 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.906 |
CYP3a4-sub | 0.899 |
CL | 7.367 |
T12 | 0.007 |
hERG | 0.13 |
Ames | 0.047 |
ROA | 0.995 |
SkinSen | 0.03 |
Carcinogencity | 0.16 |
EI | 0.006 |
Respiratory | 0.972 |
NR-Aromatase | 0.778 |
Antiviral | Yes |
Prediction | 0.902976 |