Chemoinformaics analysis of 5,7,8-TRIMETHOXYCOUMARIN
Molecular Weight | 236.223 | nRot | 3 |
Heavy Atom Molecular Weight | 224.127 | nRig | 12 |
Exact Molecular Weight | 236.068 | nRing | 2 |
Solubility: LogS | -2.328 | nHRing | 1 |
Solubility: LogP | 1.395 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 32.0515 |
nHD | 0 | BPOL | 19.8505 |
QED | 0.761 |
Synth | 2.135 |
Natural Product Likeliness | 0.99 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.056 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.614 |
MDCK | 0.0000407 |
BBB | 0.619 |
PPB | 0.673668 |
VDSS | 0.959 |
FU | 0.264495 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.974 |
CYP2c19-inh | 0.24 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.281 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.556 |
CL | 10.266 |
T12 | 0.8 |
hERG | 0.074 |
Ames | 0.156 |
ROA | 0.454 |
SkinSen | 0.267 |
Carcinogencity | 0.42 |
EI | 0.164 |
Respiratory | 0.296 |
NR-Aromatase | 0.761 |
Antiviral | No |
Prediction | 0.652228 |