Chemoinformaics analysis of Phragmalin 3,30-diisobutyrate
Molecular Weight | 700.778 | nRot | 7 |
Heavy Atom Molecular Weight | 652.394 | nRig | 18 |
Exact Molecular Weight | 700.31 | nRing | 8 |
Solubility: LogS | -3.842 | nHRing | 4 |
Solubility: LogP | 4.151 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 13 | No. of Arom Bond | 5 |
nHA | 13 | APOL | 104.222 |
nHD | 1 | BPOL | 65.5139 |
QED | 0.442 |
Synth | 2.872 |
Natural Product Likeliness | 1.509 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.081 |
HIA | 0.02 |
CACO-2 | -5.176 |
MDCK | 0.0000114 |
BBB | 0.006 |
PPB | 0.974052 |
VDSS | 0.575 |
FU | 0.0302978 |
CYP1A2-inh | 0.915 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.14 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.664 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.055 |
CL | 6.219 |
T12 | 0.912 |
hERG | 0.01 |
Ames | 0.556 |
ROA | 0.089 |
SkinSen | 0.943 |
Carcinogencity | 0.032 |
EI | 0.922 |
Respiratory | 0.116 |
NR-Aromatase | 0.952 |
Antiviral | Yes |
Prediction | 0.919317 |