Chemoinformaics analysis of Obtusafuran
Molecular Weight | 256.301 | nRot | 2 |
Heavy Atom Molecular Weight | 240.173 | nRig | 16 |
Exact Molecular Weight | 256.11 | nRing | 3 |
Solubility: LogS | -4.098 | nHRing | 1 |
Solubility: LogP | 3.737 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 39.7947 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.891 |
Synth | 2.909 |
Natural Product Likeliness | 1.721 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.062 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.709 |
MDCK | 0.0000149 |
BBB | 0.301 |
PPB | 0.974561 |
VDSS | 1.154 |
FU | 0.0278631 |
CYP1A2-inh | 0.783 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.86 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0.86 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.862 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.801 |
CYP3a4-sub | 0.678 |
CL | 3.813 |
T12 | 0.428 |
hERG | 0.027 |
Ames | 0.626 |
ROA | 0.163 |
SkinSen | 0.32 |
Carcinogencity | 0.301 |
EI | 0.81 |
Respiratory | 0.699 |
NR-Aromatase | 0.447 |
Antiviral | No |
Prediction | 0.681064 |