Chemoinformaics analysis of Axillarenic acid
Molecular Weight | 398.628 | nRot | 21 |
Heavy Atom Molecular Weight | 352.26 | nRig | 2 |
Exact Molecular Weight | 398.34 | nRing | 0 |
Solubility: LogS | -3.933 | nHRing | 0 |
Solubility: LogP | 6.863 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 73.9605 |
nHD | 3 | BPOL | 47.0155 |
QED | 0.155 |
Synth | 3.122 |
Natural Product Likeliness | 1.314 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.132 |
CACO-2 | -5.231 |
MDCK | 0.0000407 |
BBB | 0.073 |
PPB | 0.983643 |
VDSS | 0.759 |
FU | 0.0109301 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.012 |
CL | 4.667 |
T12 | 0.575 |
hERG | 0.03 |
Ames | 0.006 |
ROA | 0.011 |
SkinSen | 0.945 |
Carcinogencity | 0.048 |
EI | 0.766 |
Respiratory | 0.59 |
NR-Aromatase | 0.165 |
Antiviral | Yes |
Prediction | 0.659488 |