Chemoinformaics analysis of 1-(4-O-BETA-D-GLUCOPYRANOSYL-3-METHOXYPHENYL)-3,5-DIHYDROXYDECANE
Molecular Weight | 454.604 | nRot | 13 |
Heavy Atom Molecular Weight | 412.268 | nRig | 12 |
Exact Molecular Weight | 454.293 | nRing | 2 |
Solubility: LogS | -3.607 | nHRing | 1 |
Solubility: LogP | 4.015 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 75.3693 |
nHD | 4 | BPOL | 47.3427 |
QED | 0.339 |
Synth | 3.898 |
Natural Product Likeliness | 1.609 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.12 |
HIA | 0.023 |
CACO-2 | -4.95 |
MDCK | 0.0000774 |
BBB | 0.121 |
PPB | 0.975486 |
VDSS | 1.212 |
FU | 0.020938 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.664 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.458 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.633 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.088 |
CL | 7.726 |
T12 | 0.185 |
hERG | 0.083 |
Ames | 0.069 |
ROA | 0.019 |
SkinSen | 0.375 |
Carcinogencity | 0.066 |
EI | 0.01 |
Respiratory | 0.102 |
NR-Aromatase | 0.614 |
Antiviral | Yes |
Prediction | 0.826773 |