Chemoinformaics analysis of Crytolepinone
Molecular Weight | 248.285 | nRot | 0 |
Heavy Atom Molecular Weight | 236.189 | nRig | 21 |
Exact Molecular Weight | 248.095 | nRing | 4 |
Solubility: LogS | -4.915 | nHRing | 2 |
Solubility: LogP | 3.148 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 1 | No. of Arom Bond | 20 |
nHA | 2 | APOL | 37.7235 |
nHD | 1 | BPOL | 15.1865 |
QED | 0.51 |
Synth | 2.202 |
Natural Product Likeliness | -0.07 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.044 |
HIA | 0.006 |
CACO-2 | -4.894 |
MDCK | 0.0000206 |
BBB | 0.858 |
PPB | 0.954367 |
VDSS | 0.628 |
FU | 0.0148282 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.742 |
CYP2c19-sub | 0.327 |
CYP2c9-inh | 0.514 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.741 |
CYP2d6-sub | 0.754 |
CYP3a4-inh | 0.556 |
CYP3a4-sub | 0.34 |
CL | 3.752 |
T12 | 0.188 |
hERG | 0.009 |
Ames | 0.902 |
ROA | 0.26 |
SkinSen | 0.834 |
Carcinogencity | 0.906 |
EI | 0.981 |
Respiratory | 0.95 |
NR-Aromatase | 0.182 |
Antiviral | No |
Prediction | 0.568523 |