Chemoinformaics analysis of (15R,17R,19R)-15-ETHYL-1,11-DIAZAPENTACYCLO[9.6.2.02,7.08,18.015,19]NONADECA-2,4,6,8(18)-TETRAEN-17-OL
Molecular Weight | 296.414 | nRot | 1 |
Heavy Atom Molecular Weight | 272.222 | nRig | 2 |
Exact Molecular Weight | 296.189 | nRing | 5 |
Solubility: LogS | -7.524 | nHRing | 4 |
Solubility: LogP | 11.557 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 50.735 |
nHD | 1 | BPOL | 27.497 |
QED | 0.106 |
Synth | 2.077 |
Natural Product Likeliness | 0.524 |
NR-PPAR-gamma | 0.253 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.216 |
MDCK | 0.00000454 |
BBB | 0.01 |
PPB | 0.993899 |
VDSS | 4.163 |
FU | 0.00720959 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.167 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.202 |
CYP3a4-sub | 0.024 |
CL | 4.209 |
T12 | 0.026 |
hERG | 0.584 |
Ames | 0.019 |
ROA | 0.011 |
SkinSen | 0.984 |
Carcinogencity | 0.044 |
EI | 0.924 |
Respiratory | 0.965 |
NR-Aromatase | 0.115 |
Antiviral | Yes |
Prediction | 0.655183 |