Chemoinformaics analysis of ARGEMONIC-ACID
Molecular Weight | 468.763 | nRot | 26 |
Heavy Atom Molecular Weight | 412.315 | nRig | 2 |
Exact Molecular Weight | 468.418 | nRing | 0 |
Solubility: LogS | -4.36 | nHRing | 0 |
Solubility: LogP | 8.445 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 88.9784 |
nHD | 2 | BPOL | 57.9156 |
QED | 0.124 |
Synth | 2.884 |
Natural Product Likeliness | 0.668 |
NR-PPAR-gamma | 0.986 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.149 |
MDCK | 0.0000129 |
BBB | 0.004 |
PPB | 0.974747 |
VDSS | 0.863 |
FU | 0.00770777 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.008 |
CL | 3.596 |
T12 | 0.513 |
hERG | 0.098 |
Ames | 0.002 |
ROA | 0.003 |
SkinSen | 0.873 |
Carcinogencity | 0.036 |
EI | 0.771 |
Respiratory | 0.296 |
NR-Aromatase | 0.103 |
Antiviral | Yes |
Prediction | 0.604806 |