Chemoinformaics analysis of MACULOSIN
Molecular Weight | 260.293 | nRot | 2 |
Heavy Atom Molecular Weight | 244.165 | nRig | 18 |
Exact Molecular Weight | 260.116 | nRing | 3 |
Solubility: LogS | -1.815 | nHRing | 2 |
Solubility: LogP | 0.499 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 14 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 38.6547 |
nHD | 2 | BPOL | 20.0673 |
QED | 0.81 |
Synth | 2.888 |
Natural Product Likeliness | 1.017 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.026 |
CACO-2 | -4.885 |
MDCK | 0.00000573 |
BBB | 0.229 |
PPB | 0.340256 |
VDSS | 0.549 |
FU | 0.605132 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.217 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.554 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.153 |
CL | 10.215 |
T12 | 0.82 |
hERG | 0.02 |
Ames | 0.017 |
ROA | 0.614 |
SkinSen | 0.32 |
Carcinogencity | 0.315 |
EI | 0.016 |
Respiratory | 0.04 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.73546 |