Chemoinformaics analysis of (13S)-17-METHOXY-12-METHYL-5,7-DIOXA-1-AZAPENTACYCLO[11.8.0.03,11.04,8.014,19]HENICOSA-3(11),4(8),9,14,16,18-HEXAEN-16-OL
Molecular Weight | 339.391 | nRot | 1 |
Heavy Atom Molecular Weight | 318.223 | nRig | 25 |
Exact Molecular Weight | 339.147 | nRing | 5 |
Solubility: LogS | -2.837 | nHRing | 3 |
Solubility: LogP | 3.28 | 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 | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 51.7107 |
nHD | 1 | BPOL | 27.9853 |
QED | 0.863 |
Synth | 3.531 |
Natural Product Likeliness | 1.55 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.276 |
Pgp-sub | 0.266 |
HIA | 0.002 |
CACO-2 | -5.099 |
MDCK | 0.000027 |
BBB | 0.894 |
PPB | 0.965441 |
VDSS | 1.329 |
FU | 0.0299507 |
CYP1A2-inh | 0.901 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.855 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.678 |
CYP2d6-inh | 0.953 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.917 |
CYP3a4-sub | 0.89 |
CL | 18.908 |
T12 | 0.296 |
hERG | 0.127 |
Ames | 0.504 |
ROA | 0.602 |
SkinSen | 0.412 |
Carcinogencity | 0.87 |
EI | 0.033 |
Respiratory | 0.897 |
NR-Aromatase | 0.203 |
Antiviral | Yes |
Prediction | 0.617593 |