Chemoinformaics analysis of 14ALPHA-HYDROXYIXOCARPANOLIDE
Molecular Weight | 488.621 | nRot | 2 |
Heavy Atom Molecular Weight | 448.301 | nRig | 30 |
Exact Molecular Weight | 488.277 | nRing | 6 |
Solubility: LogS | -4.138 | nHRing | 2 |
Solubility: LogP | 2.454 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 79.0457 |
nHD | 3 | BPOL | 45.3363 |
QED | 0.311 |
Synth | 5.873 |
Natural Product Likeliness | 3.125 |
NR-PPAR-gamma | 0.675 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.65 |
Pgp-sub | 0.002 |
HIA | 0.046 |
CACO-2 | -4.888 |
MDCK | 0.00002 |
BBB | 0.994 |
PPB | 0.639973 |
VDSS | 1.125 |
FU | 0.37133 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.617 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.448 |
CYP3a4-sub | 0.784 |
CL | 10.005 |
T12 | 0.05 |
hERG | 0.019 |
Ames | 0.019 |
ROA | 0.984 |
SkinSen | 0.013 |
Carcinogencity | 0.43 |
EI | 0.008 |
Respiratory | 0.808 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.718387 |