Chemoinformaics analysis of AZULENE
Molecular Weight | 128.174 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 11 |
Exact Molecular Weight | 128.063 | nRing | 2 |
Solubility: LogS | -4.131 | nHRing | 0 |
Solubility: LogP | 3.386 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 22.0343 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.511 |
Synth | 1 |
Natural Product Likeliness | -0.415 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.046 |
HIA | 0.003 |
CACO-2 | -4.238 |
MDCK | 0.0000206 |
BBB | 0.469 |
PPB | 0.951444 |
VDSS | 1.172 |
FU | 0.0501979 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0.715 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.345 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.241 |
CL | 8.714 |
T12 | 0.385 |
hERG | 0.077 |
Ames | 0.726 |
ROA | 0.215 |
SkinSen | 0.629 |
Carcinogencity | 0.763 |
EI | 0.991 |
Respiratory | 0.093 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.817811 |