Chemoinformaics analysis of CHAMAZULENE
Molecular Weight | 184.282 | nRot | 1 |
Heavy Atom Molecular Weight | 168.154 | nRig | 11 |
Exact Molecular Weight | 184.125 | nRing | 2 |
Solubility: LogS | -6.092 | nHRing | 0 |
Solubility: LogP | 5.142 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 0 | APOL | 34.0487 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.629 |
Synth | 1.658 |
Natural Product Likeliness | -0.235 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.735 |
Pgp-sub | 0.018 |
HIA | 0.005 |
CACO-2 | -4.545 |
MDCK | 0.0000177 |
BBB | 0.621 |
PPB | 0.970793 |
VDSS | 0.882 |
FU | 0.0203327 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.787 |
CYP2c19-sub | 0.261 |
CYP2c9-inh | 0.634 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.871 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.673 |
CYP3a4-sub | 0.526 |
CL | 8.017 |
T12 | 0.113 |
hERG | 0.124 |
Ames | 0.344 |
ROA | 0.031 |
SkinSen | 0.152 |
Carcinogencity | 0.578 |
EI | 0.991 |
Respiratory | 0.017 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.606636 |