Chemoinformaics analysis of Shoreic acid
Molecular Weight | 474.726 | nRot | 6 |
Heavy Atom Molecular Weight | 424.326 | nRig | 0 |
Exact Molecular Weight | 474.371 | nRing | 4 |
Solubility: LogS | -7.852 | nHRing | 1 |
Solubility: LogP | 14.228 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 86.6477 |
nHD | 2 | BPOL | 52.7644 |
QED | 0.092 |
Synth | 1.543 |
Natural Product Likeliness | 0.214 |
NR-PPAR-gamma | 0.122 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.575 |
MDCK | 0.00000117 |
BBB | 0.001 |
PPB | 1.0146 |
VDSS | 5.349 |
FU | 0.0061242 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.006 |
CL | 4.664 |
T12 | 0.005 |
hERG | 0.724 |
Ames | 0.008 |
ROA | 0.004 |
SkinSen | 0.986 |
Carcinogencity | 0.012 |
EI | 0.913 |
Respiratory | 0.191 |
NR-Aromatase | 0.072 |
Antiviral | No |
Prediction | 0.592464 |