Chemoinformaics analysis of 3,7-DIMETHYL-4,5,6,9-TETRAHYDROCOUMARAN
Molecular Weight | 152.237 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 10 |
Exact Molecular Weight | 152.12 | nRing | 2 |
Solubility: LogS | -2.766 | nHRing | 1 |
Solubility: LogP | 2.731 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.484 |
Synth | 4.288 |
Natural Product Likeliness | 2.411 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.444 |
MDCK | 0.0000224 |
BBB | 0.589 |
PPB | 0.889326 |
VDSS | 1.525 |
FU | 0.0887473 |
CYP1A2-inh | 0.151 |
CYP1A2-sub | 0.684 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.54 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.355 |
CL | 7.667 |
T12 | 0.213 |
hERG | 0.021 |
Ames | 0.711 |
ROA | 0.052 |
SkinSen | 0.101 |
Carcinogencity | 0.674 |
EI | 0.844 |
Respiratory | 0.198 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.937052 |