Chemoinformaics analysis of LUCERNIC-ACID
Molecular Weight | 474.594 | nRot | 4 |
Heavy Atom Molecular Weight | 436.29 | nRig | 25 |
Exact Molecular Weight | 474.262 | nRing | 4 |
Solubility: LogS | -3.252 | nHRing | 0 |
Solubility: LogP | 1.969 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 76.0421 |
nHD | 3 | BPOL | 41.5939 |
QED | 0.64 |
Synth | 5.075 |
Natural Product Likeliness | 2.6 |
NR-PPAR-gamma | 0.154 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.166 |
Pgp-sub | 0.024 |
HIA | 0.026 |
CACO-2 | -5.451 |
MDCK | 0.0000282 |
BBB | 0.805 |
PPB | 0.684645 |
VDSS | 0.412 |
FU | 0.287018 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.092 |
CL | 8.127 |
T12 | 0.724 |
hERG | 0.001 |
Ames | 0.012 |
ROA | 0.949 |
SkinSen | 0.02 |
Carcinogencity | 0.053 |
EI | 0.033 |
Respiratory | 0.925 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.75885 |