Chemoinformaics analysis of ANGELIC ACID
Molecular Weight | 100.117 | nRot | 1 |
Heavy Atom Molecular Weight | 92.053 | nRig | 2 |
Exact Molecular Weight | 100.052 | nRing | 0 |
Solubility: LogS | 0.442 | nHRing | 0 |
Solubility: LogP | 0.796 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 15.2883 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.5 |
Synth | 2.682 |
Natural Product Likeliness | 2.338 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.588 |
MDCK | 0.0000267 |
BBB | 0.544 |
PPB | 0.33308 |
VDSS | 0.317 |
FU | 0.67873 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.471 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.317 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.074 |
CL | 5.154 |
T12 | 0.897 |
hERG | 0.013 |
Ames | 0.01 |
ROA | 0.41 |
SkinSen | 0.503 |
Carcinogencity | 0.126 |
EI | 0.996 |
Respiratory | 0.046 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.944861 |