Chemoinformaics analysis of COUMESTROL
Molecular Weight | 268.224 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 21 |
Exact Molecular Weight | 268.037 | nRing | 4 |
Solubility: LogS | -4.123 | nHRing | 2 |
Solubility: LogP | 3.043 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 5 | No. of Arom Bond | 20 |
nHA | 5 | APOL | 34.3943 |
nHD | 2 | BPOL | 12.3657 |
QED | 0.479 |
Synth | 2.436 |
Natural Product Likeliness | 1.043 |
NR-PPAR-gamma | 0.902 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.992 |
HIA | 0.019 |
CACO-2 | -4.889 |
MDCK | 0.0000138 |
BBB | 0.013 |
PPB | 0.928124 |
VDSS | 0.621 |
FU | 0.104978 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.384 |
CYP2c19-inh | 0.506 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.514 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.802 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.695 |
CYP3a4-sub | 0.098 |
CL | 8.085 |
T12 | 0.771 |
hERG | 0.007 |
Ames | 0.204 |
ROA | 0.156 |
SkinSen | 0.896 |
Carcinogencity | 0.541 |
EI | 0.932 |
Respiratory | 0.146 |
NR-Aromatase | 0.886 |
Antiviral | Yes |
Prediction | 0.645923 |