Chemoinformaics analysis of Dehydroemerine
Molecular Weight | 478.633 | nRot | 7 |
Heavy Atom Molecular Weight | 440.329 | nRig | 27 |
Exact Molecular Weight | 478.283 | nRing | 5 |
Solubility: LogS | -2.651 | nHRing | 3 |
Solubility: LogP | 3.63 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 79.1761 |
nHD | 1 | BPOL | 47.3459 |
QED | 0.565 |
Synth | 3.653 |
Natural Product Likeliness | 0.704 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.207 |
Pgp-sub | 0.188 |
HIA | 0.004 |
CACO-2 | -5.253 |
MDCK | 0.0000122 |
BBB | 0.884 |
PPB | 0.705542 |
VDSS | 2.084 |
FU | 0.12771 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.872 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0.727 |
CYP2d6-sub | 0.946 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.934 |
CL | 9.122 |
T12 | 0.55 |
hERG | 0.839 |
Ames | 0.042 |
ROA | 0.242 |
SkinSen | 0.033 |
Carcinogencity | 0.041 |
EI | 0.005 |
Respiratory | 0.908 |
NR-Aromatase | 0.277 |
Antiviral | Yes |
Prediction | 0.897231 |