Chemoinformaics analysis of 3-(4-METHYLPENT-3-ENYL)FURAN
Molecular Weight | 150.221 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 21 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -4.199 | nHRing | 1 |
Solubility: LogP | 4.379 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | 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 | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.741 |
Synth | 4.19 |
Natural Product Likeliness | 2.35 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.757 |
MDCK | 0.0000125 |
BBB | 0.828 |
PPB | 0.818796 |
VDSS | 1.117 |
FU | 0.12808 |
CYP1A2-inh | 0.085 |
CYP1A2-sub | 0.69 |
CYP2c19-inh | 0.184 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.184 |
CYP2c9-sub | 0.133 |
CYP2d6-inh | 0.78 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.284 |
CYP3a4-sub | 0.496 |
CL | 19.48 |
T12 | 0.067 |
hERG | 0.035 |
Ames | 0.007 |
ROA | 0.473 |
SkinSen | 0.047 |
Carcinogencity | 0.123 |
EI | 0.007 |
Respiratory | 0.979 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.930235 |