Chemoinformaics analysis of Kasuagamycin
Molecular Weight | 379.366 | nRot | 3 |
Heavy Atom Molecular Weight | 354.166 | nRig | 14 |
Exact Molecular Weight | 379.159 | nRing | 2 |
Solubility: LogS | -0.383 | nHRing | 1 |
Solubility: LogP | -3.486 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 50.5678 |
nHD | 8 | BPOL | 29.4202 |
QED | 0.172 |
Synth | 4.845 |
Natural Product Likeliness | 1.329 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.961 |
HIA | 0.987 |
CACO-2 | -6.408 |
MDCK | 0.000481265 |
BBB | 0.626 |
PPB | 0.107295 |
VDSS | 0.354 |
FU | 0.758712 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.006 |
CL | 1.489 |
T12 | 0.375 |
hERG | 0.128 |
Ames | 0.054 |
ROA | 0.056 |
SkinSen | 0.016 |
Carcinogencity | 0.019 |
EI | 0.007 |
Respiratory | 0.884 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.855567 |