Chemoinformaics analysis of 3-Methyl-2-(2-methylpropyl)furan
Molecular Weight | 138.21 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 5 |
Exact Molecular Weight | 138.104 | nRing | 1 |
Solubility: LogS | -3.477 | nHRing | 1 |
Solubility: LogP | 3.521 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 25.1671 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.612 |
Synth | 2.54 |
Natural Product Likeliness | 0.73 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.196 |
HIA | 0.004 |
CACO-2 | -4.283 |
MDCK | 0.0000353 |
BBB | 0.702 |
PPB | 0.935574 |
VDSS | 2.844 |
FU | 0.0916969 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.809 |
CYP2c19-sub | 0.735 |
CYP2c9-inh | 0.677 |
CYP2c9-sub | 0.837 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.558 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.33 |
CL | 13.135 |
T12 | 0.603 |
hERG | 0.017 |
Ames | 0.027 |
ROA | 0.062 |
SkinSen | 0.091 |
Carcinogencity | 0.594 |
EI | 0.951 |
Respiratory | 0.549 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.930834 |