Chemoinformaics analysis of Daturametelin D
Molecular Weight | 468.634 | nRot | 3 |
Heavy Atom Molecular Weight | 428.314 | nRig | 32 |
Exact Molecular Weight | 468.288 | nRing | 6 |
Solubility: LogS | -4.721 | nHRing | 2 |
Solubility: LogP | 3.764 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 79.1117 |
nHD | 0 | BPOL | 47.0723 |
QED | 0.552 |
Synth | 5.939 |
Natural Product Likeliness | 2.923 |
NR-PPAR-gamma | 0.359 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -4.916 |
MDCK | 0.0000436 |
BBB | 0.919 |
PPB | 0.93029 |
VDSS | 1.478 |
FU | 0.034533 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.519 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.626 |
CYP3a4-sub | 0.911 |
CL | 14.623 |
T12 | 0.103 |
hERG | 0.657 |
Ames | 0.006 |
ROA | 0.372 |
SkinSen | 0.276 |
Carcinogencity | 0.455 |
EI | 0.007 |
Respiratory | 0.916 |
NR-Aromatase | 0.795 |
Antiviral | Yes |
Prediction | 0.715141 |