Chemoinformaics analysis of (19S)-19-ETHYL-19-HYDROXY-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.02,11.04,9.015,20]HENICOSA-1(21),2,4,6,8,10,15(20)-HEPTAENE-14,18-DIONE
Molecular Weight | 348.358 | nRot | 1 |
Heavy Atom Molecular Weight | 332.23 | nRig | 27 |
Exact Molecular Weight | 348.111 | nRing | 5 |
Solubility: LogS | -8.091 | nHRing | 4 |
Solubility: LogP | 13.511 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 49.4767 |
nHD | 1 | BPOL | 22.3733 |
QED | 0.099 |
Synth | 4.716 |
Natural Product Likeliness | 2.254 |
NR-PPAR-gamma | 0.112 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.173 |
MDCK | 0.00000283 |
BBB | 0.196 |
PPB | 1.01778 |
VDSS | 3.992 |
FU | 0.00979683 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.207 |
CL | 5.491 |
T12 | 0.001 |
hERG | 0.018 |
Ames | 0.012 |
ROA | 0.037 |
SkinSen | 0.368 |
Carcinogencity | 0.006 |
EI | 0.374 |
Respiratory | 0.865 |
NR-Aromatase | 0.177 |
Antiviral | Yes |
Prediction | 0.787562 |