Chemoinformaics analysis of Dehydroaporheine
Molecular Weight | 277.323 | nRot | 0 |
Heavy Atom Molecular Weight | 262.203 | nRig | 24 |
Exact Molecular Weight | 277.11 | nRing | 5 |
Solubility: LogS | -7.029 | nHRing | 2 |
Solubility: LogP | 5.262 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 3 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 42.7659 |
nHD | 0 | BPOL | 20.2301 |
QED | 0.585 |
Synth | 2.577 |
Natural Product Likeliness | 0.958 |
NR-PPAR-gamma | 0.731 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.431 |
Pgp-sub | 0.549 |
HIA | 0.002 |
CACO-2 | -4.836 |
MDCK | 0.000022 |
BBB | 0.8 |
PPB | 0.953044 |
VDSS | 1.203 |
FU | 0.0114021 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.972 |
CYP2c19-sub | 0.302 |
CYP2c9-inh | 0.578 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.971 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.704 |
CYP3a4-sub | 0.137 |
CL | 13.187 |
T12 | 0.155 |
hERG | 0.1 |
Ames | 0.834 |
ROA | 0.05 |
SkinSen | 0.945 |
Carcinogencity | 0.944 |
EI | 0.898 |
Respiratory | 0.93 |
NR-Aromatase | 0.258 |
Antiviral | Yes |
Prediction | 0.70545 |