Chemoinformaics analysis of Licarin B
Molecular Weight | 324.376 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 324.136 | nRing | 4 |
Solubility: LogS | -6.429 | nHRing | 2 |
Solubility: LogP | 4.672 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 49.9439 |
nHD | 0 | BPOL | 27.0081 |
QED | 0.82 |
Synth | 3.335 |
Natural Product Likeliness | 1.553 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.787 |
HIA | 0.002 |
CACO-2 | -4.826 |
MDCK | 0.0000145 |
BBB | 0.093 |
PPB | 0.975 |
VDSS | 1.177 |
FU | 0.0212258 |
CYP1A2-inh | 0.876 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.768 |
CYP2c9-inh | 0.899 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.916 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.914 |
CYP3a4-sub | 0.833 |
CL | 9.167 |
T12 | 0.178 |
hERG | 0.141 |
Ames | 0.318 |
ROA | 0.034 |
SkinSen | 0.149 |
Carcinogencity | 0.528 |
EI | 0.07 |
Respiratory | 0.372 |
NR-Aromatase | 0.509 |
Antiviral | Yes |
Prediction | 0.805761 |