Chemoinformaics analysis of 12-METHOXY-1,6-DIAZATETRACYCLO[7.6.1.05,16.010,15]HEXADECA-3,5(16),6,8,10,12,14-HEPTAEN-2-ONE
Molecular Weight | 250.257 | nRot | 1 |
Heavy Atom Molecular Weight | 240.177 | nRig | 20 |
Exact Molecular Weight | 250.074 | nRing | 4 |
Solubility: LogS | -3.877 | nHRing | 3 |
Solubility: LogP | 2.393 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 2 | No. of Arom Bond | 19 |
nHA | 4 | APOL | 35.5219 |
nHD | 0 | BPOL | 15.4861 |
QED | 0.521 |
Synth | 2.287 |
Natural Product Likeliness | 0.106 |
NR-PPAR-gamma | 0.129 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.692 |
MDCK | 0.0000218 |
BBB | 0.963 |
PPB | 0.93154 |
VDSS | 0.725 |
FU | 0.0324507 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.88 |
CYP2c19-inh | 0.741 |
CYP2c19-sub | 0.611 |
CYP2c9-inh | 0.386 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.586 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.697 |
CYP3a4-sub | 0.282 |
CL | 6.937 |
T12 | 0.587 |
hERG | 0.204 |
Ames | 0.967 |
ROA | 0.042 |
SkinSen | 0.09 |
Carcinogencity | 0.973 |
EI | 0.749 |
Respiratory | 0.763 |
NR-Aromatase | 0.238 |
Antiviral | Yes |
Prediction | 0.702973 |