Chemoinformaics analysis of Digitoxin
Molecular Weight | 764.95 | nRot | 7 |
Heavy Atom Molecular Weight | 700.438 | nRig | 43 |
Exact Molecular Weight | 764.435 | nRing | 8 |
Solubility: LogS | -4.17 | nHRing | 4 |
Solubility: LogP | 2.967 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 118 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 121.571 |
nHD | 5 | BPOL | 77.2253 |
QED | 0.217 |
Synth | 6.08 |
Natural Product Likeliness | 1.891 |
NR-PPAR-gamma | 0.399 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.076 |
Pgp-sub | 0.015 |
HIA | 0.052 |
CACO-2 | -5.42 |
MDCK | 0.0000704 |
BBB | 0.064 |
PPB | 0.951005 |
VDSS | 0.71 |
FU | 0.0558199 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.838 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.636 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.638 |
CL | 22.192 |
T12 | 0.024 |
hERG | 0.523 |
Ames | 0.111 |
ROA | 0.997 |
SkinSen | 0.133 |
Carcinogencity | 0.101 |
EI | 0.004 |
Respiratory | 0.889 |
NR-Aromatase | 0.802 |
Antiviral | Yes |
Prediction | 0.853646 |