Chemoinformaics analysis of Erysoline
Molecular Weight | 285.343 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 20 |
Exact Molecular Weight | 285.137 | nRing | 4 |
Solubility: LogS | -2.184 | nHRing | 2 |
Solubility: LogP | 1.401 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.5651 |
nHD | 2 | BPOL | 22.5069 |
QED | 0.825 |
Synth | 4.493 |
Natural Product Likeliness | 2.88 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.992 |
HIA | 0.052 |
CACO-2 | -4.981 |
MDCK | 0.0000176 |
BBB | 0.992 |
PPB | 0.510354 |
VDSS | 4.034 |
FU | 0.396809 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.427 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.359 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.544 |
CYP3a4-sub | 0.93 |
CL | 15.787 |
T12 | 0.744 |
hERG | 0.335 |
Ames | 0.439 |
ROA | 0.15 |
SkinSen | 0.874 |
Carcinogencity | 0.873 |
EI | 0.014 |
Respiratory | 0.882 |
NR-Aromatase | 0.342 |
Antiviral | Yes |
Prediction | 0.716844 |