Chemoinformaics analysis of 3-METHYLFURAN
Molecular Weight | 82.102 | nRot | 0 |
Heavy Atom Molecular Weight | 76.054 | nRig | 5 |
Exact Molecular Weight | 82.0419 | nRing | 1 |
Solubility: LogS | -1.528 | nHRing | 1 |
Solubility: LogP | 1.702 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 13.1528 |
nHD | 0 | BPOL | 7.75524 |
QED | 0.463 |
Synth | 3.096 |
Natural Product Likeliness | 0.38 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.596 |
HIA | 0.006 |
CACO-2 | -4.175 |
MDCK | 0.0000351 |
BBB | 0.988 |
PPB | 0.88746 |
VDSS | 2.293 |
FU | 0.200495 |
CYP1A2-inh | 0.867 |
CYP1A2-sub | 0.643 |
CYP2c19-inh | 0.465 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.107 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.69 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.261 |
CL | 13.713 |
T12 | 0.852 |
hERG | 0.016 |
Ames | 0.027 |
ROA | 0.959 |
SkinSen | 0.102 |
Carcinogencity | 0.911 |
EI | 0.994 |
Respiratory | 0.97 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.895075 |