Chemoinformaics analysis of Curcusone D
Molecular Weight | 312.409 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 19 |
Exact Molecular Weight | 312.173 | nRing | 3 |
Solubility: LogS | -3.994 | nHRing | 0 |
Solubility: LogP | 3.372 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 51.809 |
nHD | 1 | BPOL | 25.813 |
QED | 0.809 |
Synth | 4.461 |
Natural Product Likeliness | 1.769 |
NR-PPAR-gamma | 0.528 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.765 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.709 |
MDCK | 0.0000142 |
BBB | 0.344 |
PPB | 0.923015 |
VDSS | 1.43 |
FU | 0.0485079 |
CYP1A2-inh | 0.127 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.251 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.289 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.291 |
CYP3a4-inh | 0.731 |
CYP3a4-sub | 0.705 |
CL | 1.729 |
T12 | 0.031 |
hERG | 0.024 |
Ames | 0.153 |
ROA | 0.668 |
SkinSen | 0.051 |
Carcinogencity | 0.146 |
EI | 0.014 |
Respiratory | 0.895 |
NR-Aromatase | 0.908 |
Antiviral | No |
Prediction | 0.741843 |