Chemoinformaics analysis of Dihydrodigoxin
Molecular Weight | 782.965 | nRot | 7 |
Heavy Atom Molecular Weight | 716.437 | nRig | 44 |
Exact Molecular Weight | 782.445 | nRing | 8 |
Solubility: LogS | -4.129 | nHRing | 4 |
Solubility: LogP | 1.862 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 121 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 41 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 123.706 |
nHD | 6 | BPOL | 79.2317 |
QED | 0.162 |
Synth | 6.17 |
Natural Product Likeliness | 2.11 |
NR-PPAR-gamma | 0.13 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.254 |
Pgp-sub | 0.013 |
HIA | 0.042 |
CACO-2 | -5.323 |
MDCK | 0.000120275 |
BBB | 0.044 |
PPB | 0.250147 |
VDSS | 0.337 |
FU | 0.162502 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.578 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.701 |
CL | 17.301 |
T12 | 0.033 |
hERG | 0.214 |
Ames | 0.1 |
ROA | 0.955 |
SkinSen | 0.118 |
Carcinogencity | 0.107 |
EI | 0.004 |
Respiratory | 0.11 |
NR-Aromatase | 0.753 |
Antiviral | Yes |
Prediction | 0.864961 |