Chemoinformaics analysis of (13R,14Z)-14-ETHYLIDENE-12-METHYLIDENE-1,10-DIAZATETRACYCLO[11.2.2.03,11.04,9]HEPTADECA-3(11),4,6,8-TETRAENE
Molecular Weight | 264.372 | nRot | 0 |
Heavy Atom Molecular Weight | 244.212 | nRig | 34 |
Exact Molecular Weight | 264.163 | nRing | 5 |
Solubility: LogS | -3.198 | nHRing | 4 |
Solubility: LogP | 2.392 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 45.5959 |
nHD | 1 | BPOL | 22.3441 |
QED | 0.144 |
Synth | 5.558 |
Natural Product Likeliness | 2.904 |
NR-PPAR-gamma | 0.887 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.062 |
Pgp-sub | 0.005 |
HIA | 0.882 |
CACO-2 | -5.636 |
MDCK | 0.0000308 |
BBB | 0.111 |
PPB | 0.888359 |
VDSS | 0.439 |
FU | 0.135556 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.799 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.084 |
CL | 1.333 |
T12 | 0.065 |
hERG | 0.002 |
Ames | 0.088 |
ROA | 0.112 |
SkinSen | 0.001 |
Carcinogencity | 0.061 |
EI | 0.005 |
Respiratory | 0.197 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.655215 |