Chemoinformaics analysis of CORONARIN C
Molecular Weight | 318.457 | nRot | 3 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -4.59 | nHRing | 1 |
Solubility: LogP | 5.011 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.731 |
Synth | 4.292 |
Natural Product Likeliness | 2.205 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.028 |
MDCK | 0.0000189 |
BBB | 0.205 |
PPB | 0.974949 |
VDSS | 2.075 |
FU | 0.0205708 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.565 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.28 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.15 |
CL | 8.606 |
T12 | 0.21 |
hERG | 0.003 |
Ames | 0.012 |
ROA | 0.243 |
SkinSen | 0.062 |
Carcinogencity | 0.075 |
EI | 0.595 |
Respiratory | 0.934 |
NR-Aromatase | 0.398 |
Antiviral | Yes |
Prediction | 0.561479 |