Chemoinformaics analysis of [(1r,9s,11s,12z)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraen-18-yl]methanol
Molecular Weight | 294.398 | nRot | 1 |
Heavy Atom Molecular Weight | 272.222 | nRig | 23 |
Exact Molecular Weight | 294.173 | nRing | 5 |
Solubility: LogS | -3.337 | nHRing | 3 |
Solubility: LogP | 2.445 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 49.4014 |
nHD | 2 | BPOL | 24.3506 |
QED | 0.782 |
Synth | 5.912 |
Natural Product Likeliness | 2.064 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.976 |
HIA | 0.007 |
CACO-2 | -4.841 |
MDCK | 0.0000205 |
BBB | 0.98 |
PPB | 0.560975 |
VDSS | 2.236 |
FU | 0.39483 |
CYP1A2-inh | 0.308 |
CYP1A2-sub | 0.231 |
CYP2c19-inh | 0.544 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.338 |
CYP2d6-inh | 0.572 |
CYP2d6-sub | 0.577 |
CYP3a4-inh | 0.888 |
CYP3a4-sub | 0.934 |
CL | 10.674 |
T12 | 0.408 |
hERG | 0.008 |
Ames | 0.756 |
ROA | 0.976 |
SkinSen | 0.84 |
Carcinogencity | 0.932 |
EI | 0.039 |
Respiratory | 0.947 |
NR-Aromatase | 0.153 |
Antiviral | Yes |
Prediction | 0.565644 |