Chemoinformaics analysis of DANTHRON
Molecular Weight | 240.214 | nRot | 0 |
Heavy Atom Molecular Weight | 232.15 | nRig | 18 |
Exact Molecular Weight | 240.042 | nRing | 3 |
Solubility: LogS | -5.575 | nHRing | 0 |
Solubility: LogP | 3.704 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 31.9223 |
nHD | 2 | BPOL | 9.76166 |
QED | 0.629 |
Synth | 2.052 |
Natural Product Likeliness | 0.816 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.066 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.917 |
MDCK | 0.0000141 |
BBB | 0.226 |
PPB | 0.993754 |
VDSS | 0.506 |
FU | 0.0105489 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.247 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.633 |
CYP2c9-sub | 0.592 |
CYP2d6-inh | 0.584 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.663 |
CYP3a4-sub | 0.138 |
CL | 6.638 |
T12 | 0.141 |
hERG | 0.015 |
Ames | 0.883 |
ROA | 0.25 |
SkinSen | 0.585 |
Carcinogencity | 0.933 |
EI | 0.989 |
Respiratory | 0.05 |
NR-Aromatase | 0.424 |
Antiviral | Yes |
Prediction | 0.709549 |