Chemoinformaics analysis of ANGELICAIN
Molecular Weight | 424.402 | nRot | 4 |
Heavy Atom Molecular Weight | 400.21 | nRig | 22 |
Exact Molecular Weight | 424.137 | nRing | 4 |
Solubility: LogS | -3.088 | nHRing | 3 |
Solubility: LogP | -0.453 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 57.423 |
nHD | 5 | BPOL | 31.889 |
QED | 0.393 |
Synth | 4.559 |
Natural Product Likeliness | 2.216 |
NR-PPAR-gamma | 0.185 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.918 |
HIA | 0.849 |
CACO-2 | -5.684 |
MDCK | 0.00016832 |
BBB | 0.495 |
PPB | 0.442674 |
VDSS | 0.51 |
FU | 0.339142 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.642 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.503 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.251 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.048 |
CL | 1.752 |
T12 | 0.315 |
hERG | 0.012 |
Ames | 0.483 |
ROA | 0.365 |
SkinSen | 0.031 |
Carcinogencity | 0.802 |
EI | 0.006 |
Respiratory | 0.016 |
NR-Aromatase | 0.904 |
Antiviral | Yes |
Prediction | 0.738965 |