Chemoinformaics analysis of (S)-4-METHOXYDALBERGIONE
Molecular Weight | 254.285 | nRot | 4 |
Heavy Atom Molecular Weight | 240.173 | nRig | 15 |
Exact Molecular Weight | 254.094 | nRing | 2 |
Solubility: LogS | -4.137 | nHRing | 0 |
Solubility: LogP | 2.372 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 38.4611 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.779 |
Synth | 2.647 |
Natural Product Likeliness | 0.966 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.976 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.777 |
MDCK | 0.0000123 |
BBB | 0.011 |
PPB | 0.954164 |
VDSS | 0.956 |
FU | 0.01679 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.336 |
CYP2c9-inh | 0.895 |
CYP2c9-sub | 0.603 |
CYP2d6-inh | 0.909 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.681 |
CYP3a4-sub | 0.186 |
CL | 5.603 |
T12 | 0.805 |
hERG | 0.068 |
Ames | 0.731 |
ROA | 0.894 |
SkinSen | 0.939 |
Carcinogencity | 0.589 |
EI | 0.051 |
Respiratory | 0.953 |
NR-Aromatase | 0.086 |
Antiviral | No |
Prediction | 0.613949 |