Chemoinformaics analysis of Ephedrannin A
Molecular Weight | 556.479 | nRot | 2 |
Heavy Atom Molecular Weight | 536.319 | nRig | 38 |
Exact Molecular Weight | 556.101 | nRing | 7 |
Solubility: LogS | -3.551 | nHRing | 3 |
Solubility: LogP | 4.094 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 11 | No. of Arom Bond | 29 |
nHA | 11 | APOL | 72.2579 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.167 |
Synth | 4.902 |
Natural Product Likeliness | 1.759 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.026 |
Pgp-sub | 0.003 |
HIA | 0.592 |
CACO-2 | -6.214 |
MDCK | 0.0000062 |
BBB | 0.002 |
PPB | 0.941146 |
VDSS | 0.477 |
FU | 0.0332325 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.75 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.115 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.35 |
CYP3a4-sub | 0.201 |
CL | 6.349 |
T12 | 0.534 |
hERG | 0.018 |
Ames | 0.805 |
ROA | 0.737 |
SkinSen | 0.826 |
Carcinogencity | 0.591 |
EI | 0.862 |
Respiratory | 0.033 |
NR-Aromatase | 0.986 |
Antiviral | Yes |
Prediction | 0.794865 |