Chemoinformaics analysis of RUBIADIN-1-METHYL-ETHER
Molecular Weight | 268.268 | nRot | 1 |
Heavy Atom Molecular Weight | 256.172 | nRig | 18 |
Exact Molecular Weight | 268.074 | nRing | 3 |
Solubility: LogS | -5.011 | nHRing | 0 |
Solubility: LogP | 3.434 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 37.9295 |
nHD | 1 | BPOL | 15.5105 |
QED | 0.736 |
Synth | 2.197 |
Natural Product Likeliness | 1.219 |
NR-PPAR-gamma | 0.149 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.169 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.811 |
MDCK | 0.000017 |
BBB | 0.223 |
PPB | 0.992234 |
VDSS | 0.427 |
FU | 0.0104438 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.403 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.594 |
CYP2d6-inh | 0.279 |
CYP2d6-sub | 0.263 |
CYP3a4-inh | 0.639 |
CYP3a4-sub | 0.227 |
CL | 7.243 |
T12 | 0.129 |
hERG | 0.024 |
Ames | 0.802 |
ROA | 0.263 |
SkinSen | 0.122 |
Carcinogencity | 0.893 |
EI | 0.961 |
Respiratory | 0.082 |
NR-Aromatase | 0.737 |
Antiviral | Yes |
Prediction | 0.809205 |