Chemoinformaics analysis of MYRRHOLIC-ACID
Molecular Weight | 180.247 | nRot | 1 |
Heavy Atom Molecular Weight | 164.119 | nRig | 9 |
Exact Molecular Weight | 180.115 | nRing | 3 |
Solubility: LogS | -3.874 | nHRing | 0 |
Solubility: LogP | 2.964 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.6427 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.578 |
Synth | 4.205 |
Natural Product Likeliness | 2.071 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.337 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.479 |
MDCK | 0.0000421 |
BBB | 0.92 |
PPB | 0.714774 |
VDSS | 1.135 |
FU | 0.245601 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.538 |
CYP2c19-inh | 0.361 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.316 |
CYP2c9-sub | 0.438 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.595 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.356 |
CL | 12.147 |
T12 | 0.197 |
hERG | 0.009 |
Ames | 0.005 |
ROA | 0.044 |
SkinSen | 0.862 |
Carcinogencity | 0.078 |
EI | 0.984 |
Respiratory | 0.967 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.700142 |