Chemoinformaics analysis of KAZINOL B
Molecular Weight | 392.495 | nRot | 3 |
Heavy Atom Molecular Weight | 364.271 | nRig | 23 |
Exact Molecular Weight | 392.199 | nRing | 4 |
Solubility: LogS | -3.141 | nHRing | 2 |
Solubility: LogP | 6.596 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 63.6282 |
nHD | 2 | BPOL | 31.5618 |
QED | 0.643 |
Synth | 3.754 |
Natural Product Likeliness | 2.726 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.923 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.843 |
MDCK | 0.00002 |
BBB | 0.046 |
PPB | 1.00471 |
VDSS | 4.293 |
FU | 0.0160206 |
CYP1A2-inh | 0.744 |
CYP1A2-sub | 0.679 |
CYP2c19-inh | 0.957 |
CYP2c19-sub | 0.262 |
CYP2c9-inh | 0.874 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.877 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.708 |
CYP3a4-sub | 0.502 |
CL | 11.443 |
T12 | 0.208 |
hERG | 0.615 |
Ames | 0.013 |
ROA | 0.472 |
SkinSen | 0.931 |
Carcinogencity | 0.357 |
EI | 0.035 |
Respiratory | 0.799 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.636414 |