Chemoinformaics analysis of 4-(Rhamnosyloxy)phenylacetonitrile
Molecular Weight | 279.292 | nRot | 3 |
Heavy Atom Molecular Weight | 262.156 | nRig | 13 |
Exact Molecular Weight | 279.111 | nRing | 2 |
Solubility: LogS | -2.426 | nHRing | 1 |
Solubility: LogP | 0.459 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 39.8255 |
nHD | 3 | BPOL | 21.0965 |
QED | 0.717 |
Synth | 3.507 |
Natural Product Likeliness | 1.243 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.322 |
HIA | 0.8 |
CACO-2 | -5.244 |
MDCK | 0.0000309 |
BBB | 0.143 |
PPB | 0.587805 |
VDSS | 0.846 |
FU | 0.371925 |
CYP1A2-inh | 0.153 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.132 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.11 |
CL | 3.216 |
T12 | 0.708 |
hERG | 0.025 |
Ames | 0.218 |
ROA | 0.245 |
SkinSen | 0.23 |
Carcinogencity | 0.832 |
EI | 0.458 |
Respiratory | 0.934 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.838894 |