Chemoinformaics analysis of 10,11-(E)-Dihydroatlantone
Molecular Weight | 218.34 | nRot | 3 |
Heavy Atom Molecular Weight | 196.164 | nRig | 9 |
Exact Molecular Weight | 218.167 | nRing | 1 |
Solubility: LogS | -4.563 | nHRing | 0 |
Solubility: LogP | 4.294 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.512 |
Synth | 3.559 |
Natural Product Likeliness | 1.968 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.545 |
Pgp-sub | 0.016 |
HIA | 0.007 |
CACO-2 | -4.421 |
MDCK | 0.0000229 |
BBB | 0.147 |
PPB | 0.978281 |
VDSS | 3.233 |
FU | 0.0267017 |
CYP1A2-inh | 0.813 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.865 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.731 |
CYP2c9-sub | 0.575 |
CYP2d6-inh | 0.715 |
CYP2d6-sub | 0.385 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.375 |
CL | 7.581 |
T12 | 0.664 |
hERG | 0.009 |
Ames | 0.008 |
ROA | 0.021 |
SkinSen | 0.954 |
Carcinogencity | 0.905 |
EI | 0.973 |
Respiratory | 0.926 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.881733 |