Chemoinformaics analysis of Curcolone
Molecular Weight | 246.306 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 16 |
Exact Molecular Weight | 246.126 | nRing | 3 |
Solubility: LogS | -3.976 | nHRing | 1 |
Solubility: LogP | 2.435 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 39.4583 |
nHD | 1 | BPOL | 20.6617 |
QED | 0.765 |
Synth | 4.176 |
Natural Product Likeliness | 2.899 |
NR-PPAR-gamma | 0.133 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.165 |
Pgp-sub | 0.263 |
HIA | 0.028 |
CACO-2 | -4.778 |
MDCK | 0.0000215 |
BBB | 0.082 |
PPB | 0.937855 |
VDSS | 2.469 |
FU | 0.0357338 |
CYP1A2-inh | 0.827 |
CYP1A2-sub | 0.682 |
CYP2c19-inh | 0.343 |
CYP2c19-sub | 0.602 |
CYP2c9-inh | 0.331 |
CYP2c9-sub | 0.313 |
CYP2d6-inh | 0.745 |
CYP2d6-sub | 0.606 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.314 |
CL | 13.428 |
T12 | 0.346 |
hERG | 0.024 |
Ames | 0.107 |
ROA | 0.637 |
SkinSen | 0.122 |
Carcinogencity | 0.903 |
EI | 0.017 |
Respiratory | 0.971 |
NR-Aromatase | 0.773 |
Antiviral | Yes |
Prediction | 0.676876 |