Chemoinformaics analysis of Chalepensin
Molecular Weight | 254.285 | nRot | 2 |
Heavy Atom Molecular Weight | 240.173 | nRig | 17 |
Exact Molecular Weight | 254.094 | nRing | 3 |
Solubility: LogS | -6.555 | nHRing | 2 |
Solubility: LogP | 4.308 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 38.4611 |
nHD | 0 | BPOL | 18.3849 |
QED | 0.512 |
Synth | 2.926 |
Natural Product Likeliness | 1.502 |
NR-PPAR-gamma | 0.07 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.968 |
Pgp-sub | 0.158 |
HIA | 0.004 |
CACO-2 | -4.756 |
MDCK | 0.0000217 |
BBB | 0.015 |
PPB | 0.949917 |
VDSS | 0.709 |
FU | 0.072803 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.701 |
CYP2c19-inh | 0.951 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0.713 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.823 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.691 |
CYP3a4-sub | 0.224 |
CL | 1.345 |
T12 | 0.142 |
hERG | 0.032 |
Ames | 0.008 |
ROA | 0.492 |
SkinSen | 0.279 |
Carcinogencity | 0.681 |
EI | 0.953 |
Respiratory | 0.692 |
NR-Aromatase | 0.431 |
Antiviral | Yes |
Prediction | 0.706562 |