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