Chemoinformaics analysis of Kadsurin
Molecular Weight | 458.507 | nRot | 5 |
Heavy Atom Molecular Weight | 428.267 | nRig | 23 |
Exact Molecular Weight | 458.194 | nRing | 4 |
Solubility: LogS | -5.585 | nHRing | 1 |
Solubility: LogP | 4.051 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 68.1698 |
nHD | 0 | BPOL | 43.1162 |
QED | 0.604 |
Synth | 3.847 |
Natural Product Likeliness | 1.985 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.687 |
MDCK | 0.0000295 |
BBB | 0.112 |
PPB | 0.830071 |
VDSS | 0.888 |
FU | 0.124761 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.982 |
CYP2c19-inh | 0.901 |
CYP2c19-sub | 0.916 |
CYP2c9-inh | 0.761 |
CYP2c9-sub | 0.829 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.757 |
CYP3a4-inh | 0.852 |
CYP3a4-sub | 0.917 |
CL | 2.71 |
T12 | 0.16 |
hERG | 0.319 |
Ames | 0.08 |
ROA | 0.048 |
SkinSen | 0.055 |
Carcinogencity | 0.087 |
EI | 0.073 |
Respiratory | 0.108 |
NR-Aromatase | 0.584 |
Antiviral | Yes |
Prediction | 0.873034 |