Chemoinformaics analysis of (+)-erysotine
Molecular Weight | 317.385 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 20 |
Exact Molecular Weight | 317.163 | nRing | 4 |
Solubility: LogS | -1.422 | nHRing | 2 |
Solubility: LogP | 1.197 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 49.7042 |
nHD | 2 | BPOL | 28.2558 |
QED | 0.811 |
Synth | 4.584 |
Natural Product Likeliness | 2.516 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.084 |
Pgp-sub | 0.7 |
HIA | 0.147 |
CACO-2 | -4.629 |
MDCK | 0.0000109 |
BBB | 0.984 |
PPB | 0.533001 |
VDSS | 3.998 |
FU | 0.379415 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.591 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.468 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.801 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.918 |
CL | 14.137 |
T12 | 0.648 |
hERG | 0.034 |
Ames | 0.756 |
ROA | 0.225 |
SkinSen | 0.029 |
Carcinogencity | 0.721 |
EI | 0.009 |
Respiratory | 0.91 |
NR-Aromatase | 0.121 |
Antiviral | Yes |
Prediction | 0.657362 |