Chemoinformaics analysis of Conyzatin
Molecular Weight | 404.371 | nRot | 6 |
Heavy Atom Molecular Weight | 384.211 | nRig | 18 |
Exact Molecular Weight | 404.111 | nRing | 3 |
Solubility: LogS | -4.092 | nHRing | 1 |
Solubility: LogP | 2.78 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 53.9539 |
nHD | 2 | BPOL | 31.3481 |
QED | 0.639 |
Synth | 2.605 |
Natural Product Likeliness | 1.317 |
NR-PPAR-gamma | 0.692 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.001 |
HIA | 0.032 |
CACO-2 | -4.844 |
MDCK | 0.0000288 |
BBB | 0.006 |
PPB | 0.773211 |
VDSS | 0.942 |
FU | 0.351495 |
CYP1A2-inh | 0.351 |
CYP1A2-sub | 0.984 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.549 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.651 |
CYP3a4-inh | 0.427 |
CYP3a4-sub | 0.519 |
CL | 6.913 |
T12 | 0.816 |
hERG | 0.102 |
Ames | 0.327 |
ROA | 0.312 |
SkinSen | 0.39 |
Carcinogencity | 0.028 |
EI | 0.48 |
Respiratory | 0.263 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.692434 |