Chemoinformaics analysis of ROEMERINE
Molecular Weight | 279.339 | nRot | 0 |
Heavy Atom Molecular Weight | 262.203 | nRig | 24 |
Exact Molecular Weight | 279.126 | nRing | 5 |
Solubility: LogS | -2.789 | nHRing | 2 |
Solubility: LogP | 3.589 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 44.0995 |
nHD | 0 | BPOL | 22.2365 |
QED | 0.739 |
Synth | 3.024 |
Natural Product Likeliness | 1.457 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.444 |
Pgp-sub | 0.422 |
HIA | 0.002 |
CACO-2 | -4.563 |
MDCK | 0.0000299 |
BBB | 0.988 |
PPB | 0.927906 |
VDSS | 2.863 |
FU | 0.0359728 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.662 |
CYP2c19-inh | 0.5 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.595 |
CYP2d6-inh | 0.968 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.697 |
CYP3a4-sub | 0.881 |
CL | 15.917 |
T12 | 0.154 |
hERG | 0.675 |
Ames | 0.868 |
ROA | 0.639 |
SkinSen | 0.164 |
Carcinogencity | 0.768 |
EI | 0.011 |
Respiratory | 0.79 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.741394 |