Chemoinformaics analysis of (+)-erysotrine
Molecular Weight | 313.397 | nRot | 3 |
Heavy Atom Molecular Weight | 290.213 | nRig | 20 |
Exact Molecular Weight | 313.168 | nRing | 4 |
Solubility: LogS | -2.731 | nHRing | 2 |
Solubility: LogP | 2.153 | 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 | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 50.5722 |
nHD | 0 | BPOL | 29.9918 |
QED | 0.858 |
Synth | 4.379 |
Natural Product Likeliness | 2.441 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.865 |
HIA | 0.015 |
CACO-2 | -4.675 |
MDCK | 0.0000265 |
BBB | 0.997 |
PPB | 0.693363 |
VDSS | 1.509 |
FU | 0.166963 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.576 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.167 |
CYP2c9-sub | 0.532 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.52 |
CYP3a4-sub | 0.943 |
CL | 12.808 |
T12 | 0.715 |
hERG | 0.238 |
Ames | 0.192 |
ROA | 0.143 |
SkinSen | 0.725 |
Carcinogencity | 0.831 |
EI | 0.01 |
Respiratory | 0.956 |
NR-Aromatase | 0.548 |
Antiviral | Yes |
Prediction | 0.610511 |