Chemoinformaics analysis of [(2R)-3-HYDROXY-3-METHYL-1-(7-OXOFURO[3,2-G]CHROMEN-4-YL)OXYBUTAN-2-YL] (Z)-2-METHYLBUT-2-ENOATE
Molecular Weight | 386.4 | nRot | 6 |
Heavy Atom Molecular Weight | 364.224 | nRig | 6 |
Exact Molecular Weight | 386.137 | nRing | 3 |
Solubility: LogS | -2.872 | nHRing | 2 |
Solubility: LogP | 3.219 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 7 | No. of Arom Bond | 15 |
nHA | 7 | APOL | 55.3534 |
nHD | 1 | BPOL | 30.7506 |
QED | 0.629 |
Synth | 3.58 |
Natural Product Likeliness | 1.411 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.265 |
MDCK | 0.0000184 |
BBB | 0.968 |
PPB | 0.906634 |
VDSS | 2.356 |
FU | 0.115074 |
CYP1A2-inh | 0.538 |
CYP1A2-sub | 0.476 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.745 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.441 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.54 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.226 |
CL | 9.684 |
T12 | 0.378 |
hERG | 0.004 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.13 |
Carcinogencity | 0.76 |
EI | 0.908 |
Respiratory | 0.867 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.596778 |