Chemoinformaics analysis of BETA-METHYLDIGOXIN
Molecular Weight | 794.976 | nRot | 8 |
Heavy Atom Molecular Weight | 728.448 | nRig | 43 |
Exact Molecular Weight | 794.445 | nRing | 8 |
Solubility: LogS | -4.278 | nHRing | 4 |
Solubility: LogP | 2.502 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 56 | 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 | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 125.376 |
nHD | 5 | BPOL | 80.9677 |
QED | 0.208 |
Synth | 6.27 |
Natural Product Likeliness | 1.852 |
NR-PPAR-gamma | 0.398 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.065 |
Pgp-sub | 0.03 |
HIA | 0.06 |
CACO-2 | -5.428 |
MDCK | 0.0000982 |
BBB | 0.066 |
PPB | 0.729295 |
VDSS | 0.467 |
FU | 0.116757 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.706 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.423 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.735 |
CL | 19.534 |
T12 | 0.02 |
hERG | 0.583 |
Ames | 0.07 |
ROA | 0.997 |
SkinSen | 0.123 |
Carcinogencity | 0.068 |
EI | 0.003 |
Respiratory | 0.91 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.859863 |