Chemoinformaics analysis of Maclurin
Molecular Weight | 262.217 | nRot | 2 |
Heavy Atom Molecular Weight | 252.137 | nRig | 13 |
Exact Molecular Weight | 262.048 | nRing | 2 |
Solubility: LogS | -3.111 | nHRing | 0 |
Solubility: LogP | 1.875 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 33.1899 |
nHD | 5 | BPOL | 10.9001 |
QED | 0.413 |
Synth | 2.301 |
Natural Product Likeliness | 0.925 |
NR-PPAR-gamma | 0.269 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.006 |
HIA | 0.036 |
CACO-2 | -5.463 |
MDCK | 0.00000663 |
BBB | 0.021 |
PPB | 0.965425 |
VDSS | 0.495 |
FU | 0.0342956 |
CYP1A2-inh | 0.846 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.559 |
CYP2c9-sub | 0.641 |
CYP2d6-inh | 0.225 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.684 |
CYP3a4-sub | 0.092 |
CL | 14.858 |
T12 | 0.909 |
hERG | 0.043 |
Ames | 0.778 |
ROA | 0.057 |
SkinSen | 0.942 |
Carcinogencity | 0.105 |
EI | 0.954 |
Respiratory | 0.064 |
NR-Aromatase | 0.678 |
Antiviral | Yes |
Prediction | 0.772201 |