Chemoinformaics analysis of MARGARIC ACID
Molecular Weight | 270.457 | nRot | 15 |
Heavy Atom Molecular Weight | 236.185 | nRig | 1 |
Exact Molecular Weight | 270.256 | nRing | 0 |
Solubility: LogS | -5.591 | nHRing | 0 |
Solubility: LogP | 7.154 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 52.665 |
nHD | 1 | BPOL | 34.977 |
QED | 0.374 |
Synth | 1.682 |
Natural Product Likeliness | 0.365 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.053 |
MDCK | 0.0000228 |
BBB | 0.042 |
PPB | 0.991967 |
VDSS | 0.69 |
FU | 0.00936512 |
CYP1A2-inh | 0.293 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.247 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.016 |
CL | 2.399 |
T12 | 0.542 |
hERG | 0.065 |
Ames | 0.005 |
ROA | 0.026 |
SkinSen | 0.92 |
Carcinogencity | 0.058 |
EI | 0.972 |
Respiratory | 0.901 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.667567 |