Chemoinformaics analysis of ANGELICIN
Molecular Weight | 186.166 | nRot | 0 |
Heavy Atom Molecular Weight | 180.118 | nRig | 16 |
Exact Molecular Weight | 186.032 | nRing | 3 |
Solubility: LogS | -3.391 | nHRing | 2 |
Solubility: LogP | 2.101 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 24.7768 |
nHD | 0 | BPOL | 10.3592 |
QED | 0.506 |
Synth | 2.372 |
Natural Product Likeliness | 1.242 |
NR-PPAR-gamma | 0.093 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.727 |
HIA | 0.006 |
CACO-2 | -4.688 |
MDCK | 0.0000252 |
BBB | 0.028 |
PPB | 0.911849 |
VDSS | 1.357 |
FU | 0.107659 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.823 |
CYP2d6-inh | 0.833 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.72 |
CYP3a4-sub | 0.213 |
CL | 12.32 |
T12 | 0.593 |
hERG | 0.024 |
Ames | 0.269 |
ROA | 0.735 |
SkinSen | 0.106 |
Carcinogencity | 0.892 |
EI | 0.897 |
Respiratory | 0.803 |
NR-Aromatase | 0.206 |
Antiviral | No |
Prediction | 0.593953 |