Chemoinformaics analysis of (15S,19S)-15-ETHYL-1,11-DIAZAPENTACYCLO[9.6.2.02,7.08,18.015,19]NONADECA-2,4,6,8(18)-TETRAEN-17-ONE
Molecular Weight | 294.398 | nRot | 1 |
Heavy Atom Molecular Weight | 272.222 | nRig | 1 |
Exact Molecular Weight | 294.173 | nRing | 5 |
Solubility: LogS | -6.91 | nHRing | 4 |
Solubility: LogP | 10.758 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
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 | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 49.4014 |
nHD | 0 | BPOL | 26.3586 |
QED | 0.165 |
Synth | 1.676 |
Natural Product Likeliness | 0.248 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.235 |
MDCK | 0.00000779 |
BBB | 0.005 |
PPB | 0.988685 |
VDSS | 1.911 |
FU | 0.00607406 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.006 |
CL | 2.844 |
T12 | 0.156 |
hERG | 0.264 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.962 |
Carcinogencity | 0.026 |
EI | 0.916 |
Respiratory | 0.788 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.631179 |