Chemoinformaics analysis of Cratoxylone
Molecular Weight | 428.481 | nRot | 6 |
Heavy Atom Molecular Weight | 400.257 | nRig | 18 |
Exact Molecular Weight | 428.184 | nRing | 3 |
Solubility: LogS | -3.259 | nHRing | 1 |
Solubility: LogP | 4.908 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 64.3642 |
nHD | 4 | BPOL | 32.4298 |
QED | 0.341 |
Synth | 3.212 |
Natural Product Likeliness | 2.185 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.25 |
Pgp-sub | 0.411 |
HIA | 0.4 |
CACO-2 | -4.86 |
MDCK | 0.0000107 |
BBB | 0.002 |
PPB | 0.890838 |
VDSS | 0.895 |
FU | 0.152843 |
CYP1A2-inh | 0.551 |
CYP1A2-sub | 0.867 |
CYP2c19-inh | 0.349 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.727 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.547 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.079 |
CL | 4.952 |
T12 | 0.604 |
hERG | 0.008 |
Ames | 0.376 |
ROA | 0.072 |
SkinSen | 0.855 |
Carcinogencity | 0.027 |
EI | 0.753 |
Respiratory | 0.097 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.604729 |