Chemoinformaics analysis of Ingenol 3-palmitate
Molecular Weight | 586.854 | nRot | 16 |
Heavy Atom Molecular Weight | 528.39 | nRig | 20 |
Exact Molecular Weight | 586.423 | nRing | 4 |
Solubility: LogS | -5.022 | nHRing | 0 |
Solubility: LogP | 8.604 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 103.606 |
nHD | 3 | BPOL | 61.658 |
QED | 0.104 |
Synth | 6.065 |
Natural Product Likeliness | 1.67 |
NR-PPAR-gamma | 0.674 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.746 |
HIA | 0.026 |
CACO-2 | -4.932 |
MDCK | 0.0000223 |
BBB | 0.459 |
PPB | 0.95713 |
VDSS | 1.241 |
FU | 0.0188499 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.43 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.36 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.02 |
CYP3a4-inh | 0.804 |
CYP3a4-sub | 0.265 |
CL | 6.004 |
T12 | 0.015 |
hERG | 0.456 |
Ames | 0.014 |
ROA | 0.673 |
SkinSen | 0.898 |
Carcinogencity | 0.093 |
EI | 0.015 |
Respiratory | 0.981 |
NR-Aromatase | 0.97 |
Antiviral | No |
Prediction | 0.728391 |