Chemoinformaics analysis of ROMNEINE
Molecular Weight | 341.407 | nRot | 4 |
Heavy Atom Molecular Weight | 318.223 | nRig | 21 |
Exact Molecular Weight | 341.163 | nRing | 4 |
Solubility: LogS | -2.906 | nHRing | 2 |
Solubility: LogP | 2.891 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
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 | 23 | 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 | 53.0442 |
nHD | 0 | BPOL | 31.7278 |
QED | 0.854 |
Synth | 2.744 |
Natural Product Likeliness | 0.758 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.974 |
Pgp-sub | 0.857 |
HIA | 0.001 |
CACO-2 | -4.741 |
MDCK | 0.0000367 |
BBB | 0.982 |
PPB | 0.887201 |
VDSS | 2.217 |
FU | 0.0501243 |
CYP1A2-inh | 0.812 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.5 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.74 |
CYP2d6-inh | 0.977 |
CYP2d6-sub | 0.953 |
CYP3a4-inh | 0.946 |
CYP3a4-sub | 0.927 |
CL | 14.215 |
T12 | 0.569 |
hERG | 0.879 |
Ames | 0.157 |
ROA | 0.462 |
SkinSen | 0.309 |
Carcinogencity | 0.845 |
EI | 0.009 |
Respiratory | 0.929 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.662893 |