Chemoinformaics analysis of NORDIHYDROGUAIARETIC-ACID
Molecular Weight | 370.357 | nRot | 5 |
Heavy Atom Molecular Weight | 352.213 | nRig | 19 |
Exact Molecular Weight | 370.105 | nRing | 3 |
Solubility: LogS | -5.736 | nHRing | 0 |
Solubility: LogP | 5.21 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.0163 |
nHD | 4 | BPOL | 20.6617 |
QED | 0.401 |
Synth | 2.679 |
Natural Product Likeliness | 1.608 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.174 |
Pgp-sub | 0.005 |
HIA | 0.565 |
CACO-2 | -5.461 |
MDCK | 0.0000193 |
BBB | 0.011 |
PPB | 1.00294 |
VDSS | 0.432 |
FU | 0.00952805 |
CYP1A2-inh | 0.915 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.21 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.339 |
CYP2d6-inh | 0.356 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.454 |
CYP3a4-sub | 0.077 |
CL | 5.681 |
T12 | 0.218 |
hERG | 0.029 |
Ames | 0.787 |
ROA | 0.06 |
SkinSen | 0.806 |
Carcinogencity | 0.153 |
EI | 0.933 |
Respiratory | 0.039 |
NR-Aromatase | 0.34 |
Antiviral | Yes |
Prediction | 0.859337 |