Chemoinformaics analysis of Khasianine
Molecular Weight | 721.929 | nRot | 5 |
Heavy Atom Molecular Weight | 658.425 | nRig | 42 |
Exact Molecular Weight | 721.44 | nRing | 8 |
Solubility: LogS | -3.252 | nHRing | 4 |
Solubility: LogP | 2.723 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 63 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 117.06 |
nHD | 7 | BPOL | 72.452 |
QED | 0.206 |
Synth | 6.299 |
Natural Product Likeliness | 2.778 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.925 |
CACO-2 | -5.356 |
MDCK | 0.0000591 |
BBB | 0.031 |
PPB | 0.813554 |
VDSS | 0.585 |
FU | 0.0998404 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.104 |
CL | 0.937 |
T12 | 0.035 |
hERG | 0.638 |
Ames | 0.115 |
ROA | 0.414 |
SkinSen | 0.006 |
Carcinogencity | 0.072 |
EI | 0.002 |
Respiratory | 0.951 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.854398 |