Chemoinformaics analysis of O-HYDROXYCOUMARIC-ACID
Molecular Weight | 262.183 | nRot | 3 |
Heavy Atom Molecular Weight | 253.111 | nRig | 8 |
Exact Molecular Weight | 262.045 | nRing | 1 |
Solubility: LogS | -2.791 | nHRing | 0 |
Solubility: LogP | 2.521 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 29.2501 |
nHD | 0 | BPOL | 17.5759 |
QED | 0.616 |
Synth | 2.077 |
Natural Product Likeliness | -0.336 |
NR-PPAR-gamma | 0.72 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.1 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.595 |
MDCK | 0.0000351 |
BBB | 0.865 |
PPB | 0.756799 |
VDSS | 0.52 |
FU | 0.161902 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.288 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.43 |
CYP2c9-inh | 0.429 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.479 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.251 |
CL | 10.241 |
T12 | 0.793 |
hERG | 0.005 |
Ames | 0.219 |
ROA | 0.325 |
SkinSen | 0.818 |
Carcinogencity | 0.484 |
EI | 0.793 |
Respiratory | 0.945 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.724218 |