Chemoinformaics analysis of Cerbinal
Molecular Weight | 204.181 | nRot | 2 |
Heavy Atom Molecular Weight | 196.117 | nRig | 12 |
Exact Molecular Weight | 204.042 | nRing | 2 |
Solubility: LogS | -3.613 | nHRing | 1 |
Solubility: LogP | 1.775 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 9 |
nHA | 4 | APOL | 26.9123 |
nHD | 0 | BPOL | 13.2337 |
QED | 0.554 |
Synth | 2.751 |
Natural Product Likeliness | 0.529 |
NR-PPAR-gamma | 0.26 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.033 |
HIA | 0.021 |
CACO-2 | -4.495 |
MDCK | 0.0000196 |
BBB | 0.459 |
PPB | 0.886942 |
VDSS | 1.218 |
FU | 0.056459 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.363 |
CYP2c19-inh | 0.681 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.305 |
CYP2d6-inh | 0.276 |
CYP2d6-sub | 0.544 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.147 |
CL | 9.784 |
T12 | 0.71 |
hERG | 0.015 |
Ames | 0.259 |
ROA | 0.962 |
SkinSen | 0.123 |
Carcinogencity | 0.92 |
EI | 0.979 |
Respiratory | 0.905 |
NR-Aromatase | 0.056 |
Antiviral | No |
Prediction | 0.673553 |