Chemoinformaics analysis of ISODILLAPIOL
Molecular Weight | 222.24 | nRot | 3 |
Heavy Atom Molecular Weight | 208.128 | nRig | 11 |
Exact Molecular Weight | 222.089 | nRing | 2 |
Solubility: LogS | -3.276 | nHRing | 1 |
Solubility: LogP | 2.842 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 32.5831 |
nHD | 0 | BPOL | 20.9889 |
QED | 0.787 |
Synth | 2.551 |
Natural Product Likeliness | 0.986 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.701 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.52 |
MDCK | 0.0000209 |
BBB | 0.369 |
PPB | 0.933738 |
VDSS | 1.823 |
FU | 0.0567104 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.877 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.825 |
CYP2d6-sub | 0.921 |
CYP3a4-inh | 0.821 |
CYP3a4-sub | 0.593 |
CL | 10.452 |
T12 | 0.486 |
hERG | 0.05 |
Ames | 0.063 |
ROA | 0.016 |
SkinSen | 0.942 |
Carcinogencity | 0.931 |
EI | 0.913 |
Respiratory | 0.498 |
NR-Aromatase | 0.321 |
Antiviral | No |
Prediction | 0.587445 |