Chemoinformaics analysis of KHELLIN
Molecular Weight | 260.245 | nRot | 2 |
Heavy Atom Molecular Weight | 248.149 | nRig | 16 |
Exact Molecular Weight | 260.068 | nRing | 3 |
Solubility: LogS | -3.556 | nHRing | 2 |
Solubility: LogP | 2.563 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 35.3915 |
nHD | 0 | BPOL | 19.8505 |
QED | 0.709 |
Synth | 2.713 |
Natural Product Likeliness | 1.508 |
NR-PPAR-gamma | 0.288 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.001 |
HIA | 0.025 |
CACO-2 | -4.659 |
MDCK | 0.0000301 |
BBB | 0.052 |
PPB | 0.722826 |
VDSS | 0.934 |
FU | 0.203661 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.787 |
CYP2c19-sub | 0.791 |
CYP2c9-inh | 0.562 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.447 |
CYP2d6-sub | 0.809 |
CYP3a4-inh | 0.496 |
CYP3a4-sub | 0.478 |
CL | 7.837 |
T12 | 0.545 |
hERG | 0.009 |
Ames | 0.376 |
ROA | 0.853 |
SkinSen | 0.276 |
Carcinogencity | 0.725 |
EI | 0.176 |
Respiratory | 0.758 |
NR-Aromatase | 0.858 |
Antiviral | Yes |
Prediction | 0.659466 |