Chemoinformaics analysis of [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] 3-METHOXY-4-[(E)-3-PHENYLPROP-2-ENOYL]OXYBENZOATE;DIHYDRATE
Molecular Weight | 496.465 | nRot | 7 |
Heavy Atom Molecular Weight | 468.241 | nRig | 21 |
Exact Molecular Weight | 496.158 | nRing | 3 |
Solubility: LogS | -3.338 | nHRing | 1 |
Solubility: LogP | 1.645 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 66.7042 |
nHD | 4 | BPOL | 33.2978 |
QED | 0.257 |
Synth | 3.57 |
Natural Product Likeliness | 1.164 |
NR-PPAR-gamma | 0.114 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.261 |
HIA | 0.89 |
CACO-2 | -5.618 |
MDCK | 0.0000339 |
BBB | 0.73 |
PPB | 0.918161 |
VDSS | 0.265 |
FU | 0.041095 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.713 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.297 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.113 |
CL | 6.216 |
T12 | 0.807 |
hERG | 0.035 |
Ames | 0.029 |
ROA | 0.016 |
SkinSen | 0.667 |
Carcinogencity | 0.273 |
EI | 0.009 |
Respiratory | 0.042 |
NR-Aromatase | 0.702 |
Antiviral | Yes |
Prediction | 0.548991 |