Chemoinformaics analysis of Ephedroxane
Molecular Weight | 191.23 | nRot | 1 |
Heavy Atom Molecular Weight | 178.126 | nRig | 12 |
Exact Molecular Weight | 191.095 | nRing | 2 |
Solubility: LogS | -1.955 | nHRing | 1 |
Solubility: LogP | 1.998 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 29.7423 |
nHD | 0 | BPOL | 17.3557 |
QED | 0.681 |
Synth | 2.87 |
Natural Product Likeliness | 1.032 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0.092 |
HIA | 0.004 |
CACO-2 | -4.493 |
MDCK | 0.0000305 |
BBB | 0.98 |
PPB | 0.670767 |
VDSS | 1.377 |
FU | 0.286992 |
CYP1A2-inh | 0.318 |
CYP1A2-sub | 0.433 |
CYP2c19-inh | 0.293 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.232 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.592 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.558 |
CL | 1.913 |
T12 | 0.702 |
hERG | 0.012 |
Ames | 0.605 |
ROA | 0.153 |
SkinSen | 0.137 |
Carcinogencity | 0.721 |
EI | 0.311 |
Respiratory | 0.235 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.705274 |