Chemoinformaics analysis of Dehydroglaucine
Molecular Weight | 353.418 | nRot | 4 |
Heavy Atom Molecular Weight | 330.234 | nRig | 20 |
Exact Molecular Weight | 353.163 | nRing | 4 |
Solubility: LogS | -5.785 | nHRing | 1 |
Solubility: LogP | 4.616 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 54.7142 |
nHD | 0 | BPOL | 31.7278 |
QED | 0.663 |
Synth | 2.552 |
Natural Product Likeliness | 0.797 |
NR-PPAR-gamma | 0.531 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.978 |
Pgp-sub | 0.989 |
HIA | 0.006 |
CACO-2 | -5.006 |
MDCK | 0.0000353 |
BBB | 0.285 |
PPB | 0.731671 |
VDSS | 0.955 |
FU | 0.133735 |
CYP1A2-inh | 0.763 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.579 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.128 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.243 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.721 |
CL | 8.618 |
T12 | 0.422 |
hERG | 0.072 |
Ames | 0.476 |
ROA | 0.291 |
SkinSen | 0.94 |
Carcinogencity | 0.047 |
EI | 0.172 |
Respiratory | 0.916 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.52122 |