Chemoinformaics analysis of Curculigenin C
Molecular Weight | 750.879 | nRot | 8 |
Heavy Atom Molecular Weight | 692.415 | nRig | 38 |
Exact Molecular Weight | 750.383 | nRing | 7 |
Solubility: LogS | -3.587 | nHRing | 3 |
Solubility: LogP | 2.417 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 39 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 115.032 |
nHD | 5 | BPOL | 72.074 |
QED | 0.167 |
Synth | 5.93 |
Natural Product Likeliness | 2.205 |
NR-PPAR-gamma | 0.232 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.423 |
Pgp-sub | 0.629 |
HIA | 0.983 |
CACO-2 | -5.69 |
MDCK | 0.0000867 |
BBB | 0.078 |
PPB | 0.847027 |
VDSS | 0.555 |
FU | 0.118734 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.234 |
CL | 0.989 |
T12 | 0.068 |
hERG | 0.215 |
Ames | 0.066 |
ROA | 0.983 |
SkinSen | 0.012 |
Carcinogencity | 0.059 |
EI | 0.003 |
Respiratory | 0.512 |
NR-Aromatase | 0.816 |
Antiviral | Yes |
Prediction | 0.864326 |