Chemoinformaics analysis of Digoxin acid
Molecular Weight | 841.001 | nRot | 7 |
Heavy Atom Molecular Weight | 772.457 | nRig | 43 |
Exact Molecular Weight | 840.451 | nRing | 8 |
Solubility: LogS | -3.901 | nHRing | 4 |
Solubility: LogP | 2.113 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 43 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 129.984 |
nHD | 7 | BPOL | 82.1061 |
QED | 0.198 |
Synth | 6.221 |
Natural Product Likeliness | 1.985 |
NR-PPAR-gamma | 0.778 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.024 |
HIA | 0.172 |
CACO-2 | -5.677 |
MDCK | 0.0000979 |
BBB | 0.08 |
PPB | 0.731852 |
VDSS | 0.463 |
FU | 0.128547 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.524 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.394 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.451 |
CL | 17.9 |
T12 | 0.028 |
hERG | 0.446 |
Ames | 0.082 |
ROA | 0.996 |
SkinSen | 0.082 |
Carcinogencity | 0.101 |
EI | 0.004 |
Respiratory | 0.903 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.668321 |