Chemoinformaics analysis of Dehydrodiconiferyl alcohol 4-O-beta-D-glucopyranoside


Molecular Weight 520.531 nRot 9
Heavy Atom Molecular Weight 488.275 nRig 23
Exact Molecular Weight 520.194 nRing 4
Solubility: LogS -3.065 nHRing 2
Solubility: LogP -0.294 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 73.5794
nHD 6 BPOL 40.7826
QED 0.265
Synth 4.371
Natural Product Likeliness 2.061
NR-PPAR-gamma 0.039
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.646
HIA 0.809
CACO-2 -5.83
MDCK 0.0000547
BBB 0.57
PPB 0.551504
VDSS 0.559
FU 0.188005
CYP1A2-inh 0.007
CYP1A2-sub 0.105
CYP2c19-inh 0.004
CYP2c19-sub 0.816
CYP2c9-inh 0.001
CYP2c9-sub 0.29
CYP2d6-inh 0
CYP2d6-sub 0.237
CYP3a4-inh 0.018
CYP3a4-sub 0.531
CL 2.415
T12 0.32
hERG 0.079
Ames 0.233
ROA 0.095
SkinSen 0.123
Carcinogencity 0.227
EI 0.005
Respiratory 0.016
NR-Aromatase 0.766
Antiviral Yes
Prediction 0.954205