Chemoinformaics analysis of Chamaecydin
Molecular Weight | 448.647 | nRot | 2 |
Heavy Atom Molecular Weight | 408.327 | nRig | 27 |
Exact Molecular Weight | 448.298 | nRing | 6 |
Solubility: LogS | -4.941 | nHRing | 0 |
Solubility: LogP | 6.403 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 79.1777 |
nHD | 1 | BPOL | 41.8643 |
QED | 0.48 |
Synth | 5.628 |
Natural Product Likeliness | 2.096 |
NR-PPAR-gamma | 0.944 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.001 |
HIA | 0.627 |
CACO-2 | -5.354 |
MDCK | 0.0000161 |
BBB | 0.13 |
PPB | 0.990985 |
VDSS | 3.101 |
FU | 0.0297653 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.791 |
CYP2c19-inh | 0.199 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.332 |
CYP2d6-sub | 0.214 |
CYP3a4-inh | 0.242 |
CYP3a4-sub | 0.822 |
CL | 5.034 |
T12 | 0.018 |
hERG | 0.209 |
Ames | 0.031 |
ROA | 0.46 |
SkinSen | 0.821 |
Carcinogencity | 0.175 |
EI | 0.304 |
Respiratory | 0.945 |
NR-Aromatase | 0.981 |
Antiviral | Yes |
Prediction | 0.726626 |