Chemoinformaics analysis of mellein
Molecular Weight | 178.187 | nRot | 0 |
Heavy Atom Molecular Weight | 168.107 | nRig | 12 |
Exact Molecular Weight | 178.063 | nRing | 2 |
Solubility: LogS | -2.352 | nHRing | 1 |
Solubility: LogP | 2.757 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 25.7739 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.612 |
Synth | 2.692 |
Natural Product Likeliness | 1.573 |
NR-PPAR-gamma | 0.908 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.539 |
MDCK | 0.0000286 |
BBB | 0.511 |
PPB | 0.908809 |
VDSS | 0.904 |
FU | 0.0676711 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.326 |
CYP2c19-sub | 0.232 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.681 |
CYP2d6-sub | 0.667 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.18 |
CL | 14.132 |
T12 | 0.72 |
hERG | 0.009 |
Ames | 0.137 |
ROA | 0.066 |
SkinSen | 0.57 |
Carcinogencity | 0.891 |
EI | 0.974 |
Respiratory | 0.257 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.882557 |