Chemoinformaics analysis of DAPHNETICIN
Molecular Weight | 386.356 | nRot | 4 |
Heavy Atom Molecular Weight | 368.212 | nRig | 23 |
Exact Molecular Weight | 386.1 | nRing | 4 |
Solubility: LogS | -4.256 | nHRing | 2 |
Solubility: LogP | 1.588 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 51.8183 |
nHD | 2 | BPOL | 27.6057 |
QED | 0.658 |
Synth | 3.447 |
Natural Product Likeliness | 1.839 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.002 |
HIA | 0.018 |
CACO-2 | -5.075 |
MDCK | 0.0000342 |
BBB | 0.176 |
PPB | 0.765243 |
VDSS | 0.713 |
FU | 0.195082 |
CYP1A2-inh | 0.093 |
CYP1A2-sub | 0.807 |
CYP2c19-inh | 0.146 |
CYP2c19-sub | 0.484 |
CYP2c9-inh | 0.494 |
CYP2c9-sub | 0.725 |
CYP2d6-inh | 0.27 |
CYP2d6-sub | 0.729 |
CYP3a4-inh | 0.659 |
CYP3a4-sub | 0.793 |
CL | 8.992 |
T12 | 0.593 |
hERG | 0.031 |
Ames | 0.168 |
ROA | 0.254 |
SkinSen | 0.285 |
Carcinogencity | 0.779 |
EI | 0.024 |
Respiratory | 0.023 |
NR-Aromatase | 0.723 |
Antiviral | Yes |
Prediction | 0.895036 |