Chemoinformaics analysis of 2-(Phenylmethyl)furan
Molecular Weight | 158.2 | nRot | 2 |
Heavy Atom Molecular Weight | 148.12 | nRig | 11 |
Exact Molecular Weight | 158.073 | nRing | 2 |
Solubility: LogS | -3.483 | nHRing | 1 |
Solubility: LogP | 3.191 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 1 | APOL | 25.8399 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.655 |
Synth | 1.591 |
Natural Product Likeliness | -0.587 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.065 |
HIA | 0.005 |
CACO-2 | -4.271 |
MDCK | 0.0000293 |
BBB | 0.597 |
PPB | 0.960173 |
VDSS | 1.305 |
FU | 0.0189203 |
CYP1A2-inh | 0.875 |
CYP1A2-sub | 0.399 |
CYP2c19-inh | 0.963 |
CYP2c19-sub | 0.15 |
CYP2c9-inh | 0.834 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.207 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.641 |
CL | 12.473 |
T12 | 0.791 |
hERG | 0.051 |
Ames | 0.075 |
ROA | 0.092 |
SkinSen | 0.115 |
Carcinogencity | 0.633 |
EI | 0.981 |
Respiratory | 0.655 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.705224 |