Chemoinformaics analysis of Dehydrodicentrine
Molecular Weight | 337.375 | nRot | 2 |
Heavy Atom Molecular Weight | 318.223 | nRig | 24 |
Exact Molecular Weight | 337.131 | nRing | 5 |
Solubility: LogS | -6.812 | nHRing | 2 |
Solubility: LogP | 4.984 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 50.3771 |
nHD | 0 | BPOL | 27.7149 |
QED | 0.667 |
Synth | 2.704 |
Natural Product Likeliness | 1.066 |
NR-PPAR-gamma | 0.382 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.795 |
Pgp-sub | 0.952 |
HIA | 0.002 |
CACO-2 | -5.076 |
MDCK | 0.0000414 |
BBB | 0.266 |
PPB | 0.848412 |
VDSS | 0.922 |
FU | 0.0460984 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.902 |
CYP2c19-inh | 0.95 |
CYP2c19-sub | 0.814 |
CYP2c9-inh | 0.358 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.931 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.719 |
CYP3a4-sub | 0.294 |
CL | 11.718 |
T12 | 0.256 |
hERG | 0.037 |
Ames | 0.748 |
ROA | 0.071 |
SkinSen | 0.942 |
Carcinogencity | 0.909 |
EI | 0.237 |
Respiratory | 0.937 |
NR-Aromatase | 0.61 |
Antiviral | Yes |
Prediction | 0.66674 |