Chemoinformaics analysis of 5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol
Molecular Weight | 316.309 | nRot | 2 |
Heavy Atom Molecular Weight | 300.181 | nRig | 21 |
Exact Molecular Weight | 316.095 | nRing | 4 |
Solubility: LogS | -3.258 | nHRing | 2 |
Solubility: LogP | 2.312 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 43.8707 |
nHD | 2 | BPOL | 22.9953 |
QED | 0.885 |
Synth | 3.591 |
Natural Product Likeliness | 1.734 |
NR-PPAR-gamma | 0.344 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.63 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.906 |
MDCK | 0.0000212 |
BBB | 0.205 |
PPB | 0.952019 |
VDSS | 0.489 |
FU | 0.0316574 |
CYP1A2-inh | 0.556 |
CYP1A2-sub | 0.769 |
CYP2c19-inh | 0.694 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.872 |
CYP2d6-sub | 0.489 |
CYP3a4-inh | 0.876 |
CYP3a4-sub | 0.71 |
CL | 8.924 |
T12 | 0.209 |
hERG | 0.084 |
Ames | 0.276 |
ROA | 0.122 |
SkinSen | 0.905 |
Carcinogencity | 0.779 |
EI | 0.122 |
Respiratory | 0.022 |
NR-Aromatase | 0.223 |
Antiviral | Yes |
Prediction | 0.854046 |