Chemoinformaics analysis of LUMICAERULIC-ACID
Molecular Weight | 344.319 | nRot | 2 |
Heavy Atom Molecular Weight | 328.191 | nRig | 19 |
Exact Molecular Weight | 344.09 | nRing | 3 |
Solubility: LogS | -2.934 | nHRing | 1 |
Solubility: LogP | 2.331 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 46.3427 |
nHD | 2 | BPOL | 21.2593 |
QED | 0.616 |
Synth | 4.248 |
Natural Product Likeliness | 1.804 |
NR-PPAR-gamma | 0.457 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.994 |
HIA | 0.033 |
CACO-2 | -4.859 |
MDCK | 0.0000222 |
BBB | 0.028 |
PPB | 0.943519 |
VDSS | 0.412 |
FU | 0.0303272 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.798 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.881 |
CL | 8.598 |
T12 | 0.455 |
hERG | 0.007 |
Ames | 0.009 |
ROA | 0.65 |
SkinSen | 0.309 |
Carcinogencity | 0.656 |
EI | 0.885 |
Respiratory | 0.697 |
NR-Aromatase | 0.102 |
Antiviral | Yes |
Prediction | 0.740956 |