Chemoinformaics analysis of K-STROPHANTHIN-BETA
Molecular Weight | 710.814 | nRot | 8 |
Heavy Atom Molecular Weight | 656.382 | nRig | 38 |
Exact Molecular Weight | 710.351 | nRing | 7 |
Solubility: LogS | -2.369 | nHRing | 3 |
Solubility: LogP | -0.459 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 107.355 |
nHD | 6 | BPOL | 66.3252 |
QED | 0.149 |
Synth | 5.889 |
Natural Product Likeliness | 2.729 |
NR-PPAR-gamma | 0.96 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.236 |
HIA | 0.962 |
CACO-2 | -6.09 |
MDCK | 0.0000627 |
BBB | 0.209 |
PPB | 0.681864 |
VDSS | 0.591 |
FU | 0.247389 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.201 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.193 |
CL | 3.163 |
T12 | 0.052 |
hERG | 0.259 |
Ames | 0.192 |
ROA | 0.998 |
SkinSen | 0.074 |
Carcinogencity | 0.412 |
EI | 0.003 |
Respiratory | 0.762 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.878345 |