Chemoinformaics analysis of (1r,11r,12r,13r,14z,19s,21s)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
Molecular Weight | 352.434 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 28 |
Exact Molecular Weight | 352.179 | nRing | 6 |
Solubility: LogS | -2.764 | nHRing | 4 |
Solubility: LogP | 0.329 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 55.679 |
nHD | 2 | BPOL | 28.365 |
QED | 0.742 |
Synth | 5.81 |
Natural Product Likeliness | 2.766 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.064 |
Pgp-sub | 0.98 |
HIA | 0.648 |
CACO-2 | -4.906 |
MDCK | 0.0000207 |
BBB | 0.531 |
PPB | 0.352499 |
VDSS | 1.193 |
FU | 0.732225 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.257 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.299 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.829 |
CL | 4.212 |
T12 | 0.796 |
hERG | 0.045 |
Ames | 0.032 |
ROA | 0.542 |
SkinSen | 0.448 |
Carcinogencity | 0.711 |
EI | 0.013 |
Respiratory | 0.574 |
NR-Aromatase | 0.504 |
Antiviral | No |
Prediction | 0.655143 |