Chemoinformaics analysis of Murrayanine
Molecular Weight | 225.247 | nRot | 2 |
Heavy Atom Molecular Weight | 214.159 | nRig | 16 |
Exact Molecular Weight | 225.079 | nRing | 3 |
Solubility: LogS | -4.573 | nHRing | 1 |
Solubility: LogP | 3.105 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 33.4187 |
nHD | 1 | BPOL | 14.2093 |
QED | 0.681 |
Synth | 2.1 |
Natural Product Likeliness | 0.496 |
NR-PPAR-gamma | 0.235 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -4.933 |
MDCK | 0.0000114 |
BBB | 0.783 |
PPB | 0.919654 |
VDSS | 0.753 |
FU | 0.0441491 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.603 |
CYP2c19-sub | 0.274 |
CYP2c9-inh | 0.347 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.493 |
CYP2d6-sub | 0.726 |
CYP3a4-inh | 0.585 |
CYP3a4-sub | 0.234 |
CL | 4.844 |
T12 | 0.579 |
hERG | 0.022 |
Ames | 0.271 |
ROA | 0.032 |
SkinSen | 0.84 |
Carcinogencity | 0.325 |
EI | 0.985 |
Respiratory | 0.977 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.700871 |