Chemoinformaics analysis of 5-Methylfurfuryl alcohol
Molecular Weight | 112.128 | nRot | 1 |
Heavy Atom Molecular Weight | 104.064 | nRig | 5 |
Exact Molecular Weight | 112.052 | nRing | 1 |
Solubility: LogS | -0.335 | nHRing | 1 |
Solubility: LogP | 0.697 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 16.9583 |
nHD | 1 | BPOL | 9.76166 |
QED | 0.589 |
Synth | 2.056 |
Natural Product Likeliness | -0.33 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.326 |
HIA | 0.006 |
CACO-2 | -4.534 |
MDCK | 0.0000795 |
BBB | 0.442 |
PPB | 0.605781 |
VDSS | 2.896 |
FU | 0.649639 |
CYP1A2-inh | 0.697 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.174 |
CYP2c19-sub | 0.788 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.367 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.422 |
CL | 9.085 |
T12 | 0.88 |
hERG | 0.025 |
Ames | 0.136 |
ROA | 0.225 |
SkinSen | 0.138 |
Carcinogencity | 0.835 |
EI | 0.982 |
Respiratory | 0.033 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.929353 |