Chemoinformaics analysis of Coumane
Molecular Weight | 160.172 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 14 |
Exact Molecular Weight | 160.052 | nRing | 3 |
Solubility: LogS | -3.225 | nHRing | 1 |
Solubility: LogP | 2.248 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 23.6383 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.426 |
Synth | 3.043 |
Natural Product Likeliness | 0.979 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.562 |
MDCK | 0.0000327 |
BBB | 0.945 |
PPB | 0.55196 |
VDSS | 0.617 |
FU | 0.42157 |
CYP1A2-inh | 0.856 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.498 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.145 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.795 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.45 |
CL | 11.546 |
T12 | 0.295 |
hERG | 0.018 |
Ames | 0.583 |
ROA | 0.534 |
SkinSen | 0.932 |
Carcinogencity | 0.664 |
EI | 0.923 |
Respiratory | 0.931 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.844255 |