Chemoinformaics analysis of Coumurrayin
Molecular Weight | 274.316 | nRot | 4 |
Heavy Atom Molecular Weight | 256.172 | nRig | 13 |
Exact Molecular Weight | 274.121 | nRing | 2 |
Solubility: LogS | -4.586 | nHRing | 1 |
Solubility: LogP | 3.722 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 4 | APOL | 41.9303 |
nHD | 0 | BPOL | 24.1337 |
QED | 0.634 |
Synth | 2.487 |
Natural Product Likeliness | 1.614 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.011 |
HIA | 0.013 |
CACO-2 | -4.669 |
MDCK | 0.0000166 |
BBB | 0.094 |
PPB | 0.74721 |
VDSS | 1.175 |
FU | 0.163181 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.898 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0.533 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.563 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.437 |
CYP3a4-sub | 0.293 |
CL | 12.516 |
T12 | 0.518 |
hERG | 0.011 |
Ames | 0.111 |
ROA | 0.174 |
SkinSen | 0.311 |
Carcinogencity | 0.626 |
EI | 0.065 |
Respiratory | 0.805 |
NR-Aromatase | 0.734 |
Antiviral | Yes |
Prediction | 0.680947 |