Chemoinformaics analysis of Cytotoxic
Molecular Weight | 683.289 | nRot | 12 |
Heavy Atom Molecular Weight | 635.913 | nRig | 29 |
Exact Molecular Weight | 682.317 | nRing | 4 |
Solubility: LogS | -5.903 | nHRing | 1 |
Solubility: LogP | 8.282 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 41 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 108.199 |
nHD | 1 | BPOL | 56.0167 |
QED | 0.089 |
Synth | 3.369 |
Natural Product Likeliness | 0.332 |
NR-PPAR-gamma | 0.924 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.328 |
HIA | 0.006 |
CACO-2 | -5.389 |
MDCK | 0.0000223 |
BBB | 0.017 |
PPB | 1.00957 |
VDSS | 0.955 |
FU | 0.0102655 |
CYP1A2-inh | 0.233 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.892 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.939 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.954 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.963 |
CYP3a4-sub | 0.924 |
CL | 1.786 |
T12 | 0.125 |
hERG | 0.656 |
Ames | 0.915 |
ROA | 0.195 |
SkinSen | 0.93 |
Carcinogencity | 0.325 |
EI | 0.005 |
Respiratory | 0.684 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.787066 |