Chemoinformaics analysis of 2-HYDROXY-5-(7-HYDROXY-4-OXOCHROMEN-3-YL)BENZALDEHYDE
Molecular Weight | 282.251 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 13 |
Exact Molecular Weight | 282.053 | nRing | 3 |
Solubility: LogS | -4.26 | nHRing | 1 |
Solubility: LogP | 4.111 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 37.3979 |
nHD | 2 | BPOL | 13.5041 |
QED | 0.664 |
Synth | 5.532 |
Natural Product Likeliness | 3.177 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.637 |
MDCK | 0.000016 |
BBB | 0.758 |
PPB | 0.938288 |
VDSS | 1.331 |
FU | 0.0797273 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.539 |
CYP2c19-inh | 0.201 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.273 |
CYP2c9-sub | 0.712 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.825 |
CYP3a4-inh | 0.265 |
CYP3a4-sub | 0.259 |
CL | 16.29 |
T12 | 0.148 |
hERG | 0.014 |
Ames | 0.011 |
ROA | 0.041 |
SkinSen | 0.254 |
Carcinogencity | 0.053 |
EI | 0.744 |
Respiratory | 0.824 |
NR-Aromatase | 0.114 |
Antiviral | Yes |
Prediction | 0.779609 |