Chemoinformaics analysis of beta-D-Glucopyranoside, (2S)-5-methyl-2-(1-methylethenyl)-4-hexenyl 6-O-alpha-L-arabinopyranosyl-
Molecular Weight | 448.509 | nRot | 9 |
Heavy Atom Molecular Weight | 412.221 | nRig | 14 |
Exact Molecular Weight | 448.231 | nRing | 2 |
Solubility: LogS | -2.073 | nHRing | 2 |
Solubility: LogP | 0.634 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 67.0946 |
nHD | 6 | BPOL | 43.0595 |
QED | 0.237 |
Synth | 4.862 |
Natural Product Likeliness | 2.31 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.971 |
Pgp-sub | 0.978 |
HIA | 0.892 |
CACO-2 | -5.496 |
MDCK | 0.0000217 |
BBB | 0.17 |
PPB | 0.672951 |
VDSS | 0.769 |
FU | 0.288938 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.161 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.025 |
CL | 1 |
T12 | 0.602 |
hERG | 0.048 |
Ames | 0.308 |
ROA | 0.204 |
SkinSen | 0.223 |
Carcinogencity | 0.17 |
EI | 0.216 |
Respiratory | 0.076 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.889243 |