Chemoinformaics analysis of Maaliol
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -4.714 | nHRing | 0 |
Solubility: LogP | 4.419 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.664 |
Synth | 4.277 |
Natural Product Likeliness | 3.049 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.057 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.644 |
MDCK | 0.0000151 |
BBB | 0.81 |
PPB | 0.903429 |
VDSS | 1.103 |
FU | 0.142919 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.479 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.242 |
CYP2c9-sub | 0.48 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.495 |
CYP3a4-inh | 0.294 |
CYP3a4-sub | 0.27 |
CL | 16.171 |
T12 | 0.086 |
hERG | 0.014 |
Ames | 0.016 |
ROA | 0.48 |
SkinSen | 0.157 |
Carcinogencity | 0.035 |
EI | 0.071 |
Respiratory | 0.873 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.888491 |