Chemoinformaics analysis of [5-(9H-PYRIDO[3,4-B]INDOL-1-YL)FURAN-2-YL]METHANOL
Molecular Weight | 264.284 | nRot | 2 |
Heavy Atom Molecular Weight | 252.188 | nRig | 4 |
Exact Molecular Weight | 264.09 | nRing | 4 |
Solubility: LogS | -4.744 | nHRing | 3 |
Solubility: LogP | 5.49 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 20 |
nHA | 3 | APOL | 38.5255 |
nHD | 2 | BPOL | 15.4845 |
QED | 0.457 |
Synth | 3.48 |
Natural Product Likeliness | 2.543 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.887 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.529 |
MDCK | 0.0000211 |
BBB | 0.14 |
PPB | 0.894803 |
VDSS | 2.422 |
FU | 0.081339 |
CYP1A2-inh | 0.481 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.406 |
CYP2c19-sub | 0.829 |
CYP2c9-inh | 0.229 |
CYP2c9-sub | 0.47 |
CYP2d6-inh | 0.27 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.774 |
CYP3a4-sub | 0.29 |
CL | 5.607 |
T12 | 0.207 |
hERG | 0.019 |
Ames | 0.003 |
ROA | 0.005 |
SkinSen | 0.949 |
Carcinogencity | 0.324 |
EI | 0.914 |
Respiratory | 0.027 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.622688 |