Chemoinformaics analysis of K-STROPHANTHIDIN
Molecular Weight | 404.503 | nRot | 2 |
Heavy Atom Molecular Weight | 372.247 | nRig | 26 |
Exact Molecular Weight | 404.22 | nRing | 5 |
Solubility: LogS | -3.228 | nHRing | 1 |
Solubility: LogP | 1.146 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 64.5594 |
nHD | 3 | BPOL | 35.5746 |
QED | 0.564 |
Synth | 5 |
Natural Product Likeliness | 2.678 |
NR-PPAR-gamma | 0.859 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.332 |
HIA | 0.742 |
CACO-2 | -5.446 |
MDCK | 0.0000163 |
BBB | 0.994 |
PPB | 0.720664 |
VDSS | 0.954 |
FU | 0.125788 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.719 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.287 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.322 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.574 |
CYP3a4-sub | 0.321 |
CL | 15.25 |
T12 | 0.102 |
hERG | 0.067 |
Ames | 0.021 |
ROA | 0.99 |
SkinSen | 0.657 |
Carcinogencity | 0.759 |
EI | 0.01 |
Respiratory | 0.864 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.680814 |