Chemoinformaics analysis of Furfuryl acetate
Molecular Weight | 140.138 | nRot | 2 |
Heavy Atom Molecular Weight | 132.074 | nRig | 6 |
Exact Molecular Weight | 140.047 | nRing | 1 |
Solubility: LogS | -1.182 | nHRing | 1 |
Solubility: LogP | 1.171 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 19.4303 |
nHD | 0 | BPOL | 12.3657 |
QED | 0.582 |
Synth | 1.963 |
Natural Product Likeliness | -0.325 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -4.338 |
MDCK | 0.0000504 |
BBB | 0.983 |
PPB | 0.629103 |
VDSS | 1.927 |
FU | 0.626126 |
CYP1A2-inh | 0.9 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.492 |
CYP2c19-sub | 0.314 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.313 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.324 |
CL | 8.325 |
T12 | 0.901 |
hERG | 0.239 |
Ames | 0.531 |
ROA | 0.43 |
SkinSen | 0.146 |
Carcinogencity | 0.687 |
EI | 0.984 |
Respiratory | 0.176 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.916228 |