Chemoinformaics analysis of LINDERALACTONE
Molecular Weight | 244.29 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 244.11 | nRing | 3 |
Solubility: LogS | -4.863 | nHRing | 2 |
Solubility: LogP | 3.79 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 38.1247 |
nHD | 0 | BPOL | 20.3913 |
QED | 0.713 |
Synth | 4.716 |
Natural Product Likeliness | 1.905 |
NR-PPAR-gamma | 0.812 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.033 |
HIA | 0.014 |
CACO-2 | -4.676 |
MDCK | 0.000023 |
BBB | 0.043 |
PPB | 0.956744 |
VDSS | 0.779 |
FU | 0.0159321 |
CYP1A2-inh | 0.845 |
CYP1A2-sub | 0.677 |
CYP2c19-inh | 0.23 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.54 |
CYP2c9-sub | 0.643 |
CYP2d6-inh | 0.191 |
CYP2d6-sub | 0.85 |
CYP3a4-inh | 0.34 |
CYP3a4-sub | 0.159 |
CL | 6.07 |
T12 | 0.432 |
hERG | 0.008 |
Ames | 0.008 |
ROA | 0.72 |
SkinSen | 0.191 |
Carcinogencity | 0.612 |
EI | 0.015 |
Respiratory | 0.802 |
NR-Aromatase | 0.778 |
Antiviral | No |
Prediction | 0.614643 |