Chemoinformaics analysis of Ingenol
Molecular Weight | 348.439 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 348.194 | nRing | 4 |
Solubility: LogS | -3.388 | nHRing | 0 |
Solubility: LogP | 1.364 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 56.0802 |
nHD | 4 | BPOL | 28.9578 |
QED | 0.526 |
Synth | 6.381 |
Natural Product Likeliness | 2.424 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.025 |
HIA | 0.303 |
CACO-2 | -4.976 |
MDCK | 0.0000736 |
BBB | 0.951 |
PPB | 0.565481 |
VDSS | 0.995 |
FU | 0.436394 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.372 |
CL | 3.617 |
T12 | 0.106 |
hERG | 0.036 |
Ames | 0.017 |
ROA | 0.904 |
SkinSen | 0.282 |
Carcinogencity | 0.114 |
EI | 0.007 |
Respiratory | 0.961 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.544091 |