Chemoinformaics analysis of Delphisine
Molecular Weight | 521.651 | nRot | 7 |
Heavy Atom Molecular Weight | 478.307 | nRig | 26 |
Exact Molecular Weight | 521.299 | nRing | 6 |
Solubility: LogS | -3.885 | nHRing | 1 |
Solubility: LogP | 1.174 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 82.9481 |
nHD | 1 | BPOL | 55.2639 |
QED | 0.501 |
Synth | 7.118 |
Natural Product Likeliness | 3.478 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.338 |
Pgp-sub | 0.999 |
HIA | 0.638 |
CACO-2 | -5.388 |
MDCK | 0.000116455 |
BBB | 0.052 |
PPB | 0.188034 |
VDSS | 0.74 |
FU | 0.592513 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.384 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.166 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.214 |
CYP3a4-sub | 0.52 |
CL | 3.954 |
T12 | 0.639 |
hERG | 0.799 |
Ames | 0.031 |
ROA | 0.299 |
SkinSen | 0.153 |
Carcinogencity | 0.014 |
EI | 0.009 |
Respiratory | 0.982 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.740662 |