Chemoinformaics analysis of O-COUMARIC-ACID
Molecular Weight | 392.688 | nRot | 5 |
Heavy Atom Molecular Weight | 356.4 | nRig | 8 |
Exact Molecular Weight | 392.22 | nRing | 1 |
Solubility: LogS | -7.1 | nHRing | 0 |
Solubility: LogP | 6.596 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 72.5406 |
nHD | 0 | BPOL | 71.3354 |
QED | 0.416 |
Synth | 2.746 |
Natural Product Likeliness | -0.023 |
NR-PPAR-gamma | 0.675 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.881 |
Pgp-sub | 0.003 |
HIA | 0.369 |
CACO-2 | -5.298 |
MDCK | 0.0000174 |
BBB | 0.003 |
PPB | 1.03396 |
VDSS | 5.237 |
FU | 0.00498893 |
CYP1A2-inh | 0.663 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.834 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.877 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.154 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.532 |
CL | 2.965 |
T12 | 0.741 |
hERG | 0.008 |
Ames | 0.016 |
ROA | 0.111 |
SkinSen | 0.86 |
Carcinogencity | 0.036 |
EI | 0.978 |
Respiratory | 0.594 |
NR-Aromatase | 0.111 |
Antiviral | No |
Prediction | 0.537217 |