Chemoinformaics analysis of COUMARIN-3-CARBOXYLIC-ACID
Molecular Weight | 190.154 | nRot | 1 |
Heavy Atom Molecular Weight | 184.106 | nRig | 13 |
Exact Molecular Weight | 190.027 | nRing | 2 |
Solubility: LogS | -2.316 | nHRing | 1 |
Solubility: LogP | 1.37 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 23.9088 |
nHD | 1 | BPOL | 9.49124 |
QED | 0.691 |
Synth | 1.791 |
Natural Product Likeliness | -0.215 |
NR-PPAR-gamma | 0.055 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.043 |
HIA | 0.008 |
CACO-2 | -4.903 |
MDCK | 0.0000154 |
BBB | 0.142 |
PPB | 0.813682 |
VDSS | 0.383 |
FU | 0.143242 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.063 |
CL | 1.059 |
T12 | 0.836 |
hERG | 0.034 |
Ames | 0.009 |
ROA | 0.324 |
SkinSen | 0.241 |
Carcinogencity | 0.206 |
EI | 0.967 |
Respiratory | 0.078 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.772628 |