Chemoinformaics analysis of LAPPAPHEN-B
Molecular Weight | 478.635 | nRot | 4 |
Heavy Atom Molecular Weight | 452.427 | nRig | 30 |
Exact Molecular Weight | 478.127 | nRing | 5 |
Solubility: LogS | -5.5 | nHRing | 3 |
Solubility: LogP | 5.791 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 71.4346 |
nHD | 1 | BPOL | 34.4754 |
QED | 0.268 |
Synth | 4.91 |
Natural Product Likeliness | 2.051 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.772 |
MDCK | 0.0000125 |
BBB | 0.001 |
PPB | 1.00812 |
VDSS | 1.271 |
FU | 0.0137315 |
CYP1A2-inh | 0.749 |
CYP1A2-sub | 0.504 |
CYP2c19-inh | 0.899 |
CYP2c19-sub | 0.209 |
CYP2c9-inh | 0.855 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.708 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.972 |
CYP3a4-sub | 0.534 |
CL | 2.088 |
T12 | 0 |
hERG | 0.009 |
Ames | 0.384 |
ROA | 0.947 |
SkinSen | 0.025 |
Carcinogencity | 0.743 |
EI | 0.022 |
Respiratory | 0.385 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.892433 |