Chemoinformaics analysis of Daphneolone
Molecular Weight | 270.328 | nRot | 6 |
Heavy Atom Molecular Weight | 252.184 | nRig | 13 |
Exact Molecular Weight | 270.126 | nRing | 2 |
Solubility: LogS | -3.859 | nHRing | 0 |
Solubility: LogP | 2.696 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 42.7983 |
nHD | 2 | BPOL | 18.9257 |
QED | 0.793 |
Synth | 2.253 |
Natural Product Likeliness | 0.61 |
NR-PPAR-gamma | 0.459 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.22 |
HIA | 0.144 |
CACO-2 | -4.573 |
MDCK | 0.0000135 |
BBB | 0.184 |
PPB | 0.930602 |
VDSS | 0.586 |
FU | 0.0567085 |
CYP1A2-inh | 0.856 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.931 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.745 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.147 |
CYP2d6-sub | 0.413 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.314 |
CL | 14.172 |
T12 | 0.865 |
hERG | 0.08 |
Ames | 0.077 |
ROA | 0.169 |
SkinSen | 0.558 |
Carcinogencity | 0.357 |
EI | 0.917 |
Respiratory | 0.058 |
NR-Aromatase | 0.08 |
Antiviral | No |
Prediction | 0.684796 |