Chemoinformaics analysis of 2-Furanmethanol
Molecular Weight | 98.101 | nRot | 1 |
Heavy Atom Molecular Weight | 92.053 | nRig | 5 |
Exact Molecular Weight | 98.0368 | nRing | 1 |
Solubility: LogS | 0.231 | nHRing | 1 |
Solubility: LogP | 0.354 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 13.9548 |
nHD | 1 | BPOL | 7.75524 |
QED | 0.562 |
Synth | 2.19 |
Natural Product Likeliness | -0.108 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.009 |
CACO-2 | -4.367 |
MDCK | 0.000107912 |
BBB | 0.931 |
PPB | 0.661124 |
VDSS | 3.282 |
FU | 0.619087 |
CYP1A2-inh | 0.528 |
CYP1A2-sub | 0.24 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.27 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.11 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.485 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.271 |
CL | 9.128 |
T12 | 0.898 |
hERG | 0.047 |
Ames | 0.11 |
ROA | 0.824 |
SkinSen | 0.379 |
Carcinogencity | 0.851 |
EI | 0.989 |
Respiratory | 0.776 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.921075 |