Chemoinformaics analysis of ROTUNDIFURAN
Molecular Weight | 362.51 | nRot | 4 |
Heavy Atom Molecular Weight | 328.238 | nRig | 17 |
Exact Molecular Weight | 362.246 | nRing | 3 |
Solubility: LogS | -5.169 | nHRing | 1 |
Solubility: LogP | 4.475 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 62.619 |
nHD | 1 | BPOL | 38.449 |
QED | 0.786 |
Synth | 4.41 |
Natural Product Likeliness | 3.03 |
NR-PPAR-gamma | 0.081 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.831 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.699 |
MDCK | 0.0000198 |
BBB | 0.583 |
PPB | 0.970297 |
VDSS | 2.245 |
FU | 0.0451336 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.8 |
CYP2c9-inh | 0.374 |
CYP2c9-sub | 0.496 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.639 |
CYP3a4-inh | 0.571 |
CYP3a4-sub | 0.453 |
CL | 11.726 |
T12 | 0.112 |
hERG | 0.044 |
Ames | 0.022 |
ROA | 0.916 |
SkinSen | 0.097 |
Carcinogencity | 0.565 |
EI | 0.012 |
Respiratory | 0.962 |
NR-Aromatase | 0.502 |
Antiviral | No |
Prediction | 0.513554 |