Chemoinformaics analysis of Casuarictin
Molecular Weight | 936.649 | nRot | 2 |
Heavy Atom Molecular Weight | 908.425 | nRig | 56 |
Exact Molecular Weight | 936.087 | nRing | 8 |
Solubility: LogS | -3.462 | nHRing | 3 |
Solubility: LogP | 2.026 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 5 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 26 | No. of Arom Bond | 30 |
nHA | 26 | APOL | 107.992 |
nHD | 15 | BPOL | 42.8458 |
QED | 0.068 |
Synth | 5.741 |
Natural Product Likeliness | 0.898 |
NR-PPAR-gamma | 0.158 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.44 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.195 |
MDCK | 0.00000565 |
BBB | 0 |
PPB | 0.894617 |
VDSS | 0.298 |
FU | 0.580131 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.015 |
CYP2c9-inh | 0.266 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.002 |
CL | 9.827 |
T12 | 0.97 |
hERG | 0.016 |
Ames | 0.08 |
ROA | 0 |
SkinSen | 0.951 |
Carcinogencity | 0.008 |
EI | 0.945 |
Respiratory | 0 |
NR-Aromatase | 0.294 |
Antiviral | Yes |
Prediction | 0.6683 |