Chemoinformaics analysis of 4-Deoxyphorbol
Molecular Weight | 348.439 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 348.194 | nRing | 4 |
Solubility: LogS | -3.366 | nHRing | 0 |
Solubility: LogP | 1.375 | 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 | 0 | 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 | 5.253 |
Natural Product Likeliness | 3.304 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.339 |
CACO-2 | -4.838 |
MDCK | 0.00005 |
BBB | 0.98 |
PPB | 0.556551 |
VDSS | 1.094 |
FU | 0.409385 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.685 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.16 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.205 |
CL | 2.276 |
T12 | 0.069 |
hERG | 0.092 |
Ames | 0.03 |
ROA | 0.881 |
SkinSen | 0.082 |
Carcinogencity | 0.072 |
EI | 0.006 |
Respiratory | 0.972 |
NR-Aromatase | 0.117 |
Antiviral | Yes |
Prediction | 0.617251 |