Chemoinformaics analysis of CHEMBL230996
Molecular Weight | 468.59 | nRot | 1 |
Heavy Atom Molecular Weight | 432.302 | nRig | 34 |
Exact Molecular Weight | 468.251 | nRing | 6 |
Solubility: LogS | -4.979 | nHRing | 3 |
Solubility: LogP | 3.415 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 75.5765 |
nHD | 1 | BPOL | 43.0595 |
QED | 0.461 |
Synth | 6.3 |
Natural Product Likeliness | 2.78 |
NR-PPAR-gamma | 0.933 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.01 |
HIA | 0.064 |
CACO-2 | -4.928 |
MDCK | 0.0000138 |
BBB | 0.962 |
PPB | 0.923206 |
VDSS | 0.598 |
FU | 0.0387705 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.81 |
CYP2c9-inh | 0.314 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.782 |
CYP3a4-sub | 0.865 |
CL | 19.196 |
T12 | 0.108 |
hERG | 0.006 |
Ames | 0.006 |
ROA | 0.177 |
SkinSen | 0.39 |
Carcinogencity | 0.139 |
EI | 0.008 |
Respiratory | 0.924 |
NR-Aromatase | 0.415 |
Antiviral | Yes |
Prediction | 0.726782 |