Chemoinformaics analysis of LERIDAL
Molecular Weight | 312.321 | nRot | 3 |
Heavy Atom Molecular Weight | 296.193 | nRig | 19 |
Exact Molecular Weight | 312.1 | nRing | 3 |
Solubility: LogS | -3.996 | nHRing | 1 |
Solubility: LogP | 4.082 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.7387 |
nHD | 1 | BPOL | 21.2593 |
QED | 0.881 |
Synth | 3.148 |
Natural Product Likeliness | 1.726 |
NR-PPAR-gamma | 0.641 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.148 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.791 |
MDCK | 0.0000141 |
BBB | 0.333 |
PPB | 0.982897 |
VDSS | 0.469 |
FU | 0.012938 |
CYP1A2-inh | 0.37 |
CYP1A2-sub | 0.628 |
CYP2c19-inh | 0.863 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0.777 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.143 |
CYP2d6-sub | 0.383 |
CYP3a4-inh | 0.623 |
CYP3a4-sub | 0.296 |
CL | 1.787 |
T12 | 0.122 |
hERG | 0.016 |
Ames | 0.154 |
ROA | 0.881 |
SkinSen | 0.528 |
Carcinogencity | 0.778 |
EI | 0.865 |
Respiratory | 0.809 |
NR-Aromatase | 0.322 |
Antiviral | Yes |
Prediction | 0.807316 |