Chemoinformaics analysis of DL-SYRINGARESINOL
Molecular Weight | 418.442 | nRot | 6 |
Heavy Atom Molecular Weight | 392.234 | nRig | 21 |
Exact Molecular Weight | 418.163 | nRing | 4 |
Solubility: LogS | -4.725 | nHRing | 2 |
Solubility: LogP | 1.993 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 60.4926 |
nHD | 2 | BPOL | 36.4994 |
QED | 0.738 |
Synth | 3.758 |
Natural Product Likeliness | 0.839 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.238 |
Pgp-sub | 0.147 |
HIA | 0.014 |
CACO-2 | -4.784 |
MDCK | 0.0000303 |
BBB | 0.038 |
PPB | 0.82054 |
VDSS | 0.559 |
FU | 0.147378 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.665 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.289 |
CYP3a4-sub | 0.72 |
CL | 6.418 |
T12 | 0.576 |
hERG | 0.178 |
Ames | 0.084 |
ROA | 0.16 |
SkinSen | 0.911 |
Carcinogencity | 0.044 |
EI | 0.105 |
Respiratory | 0.383 |
NR-Aromatase | 0.812 |
Antiviral | Yes |
Prediction | 0.70701 |