Chemoinformaics analysis of 3,4-dihydroxybenzaldehyde-diglucoside


Molecular Weight 138.122 nRot 1
Heavy Atom Molecular Weight 132.074 nRig 7
Exact Molecular Weight 138.032 nRing 1
Solubility: LogS -1.512 nHRing 0
Solubility: LogP 0.76 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 18.0968
nHD 2 BPOL 6.88724
QED 0.448
Synth 2.05
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.014
CACO-2 -4.644
MDCK 0.0000102
BBB 0.084
PPB 0.684914
VDSS 0.615
FU 0.291074
CYP1A2-inh 0.549
CYP1A2-sub 0.091
CYP2c19-inh 0.047
CYP2c19-sub 0.059
CYP2c9-inh 0.04
CYP2c9-sub 0.677
CYP2d6-inh 0.027
CYP2d6-sub 0.293
CYP3a4-inh 0.148
CYP3a4-sub 0.116
CL 14.019
T12 0.909
hERG 0.012
Ames 0.179
ROA 0.036
SkinSen 0.774
Carcinogencity 0.072
EI 0.985
Respiratory 0.966
NR-Aromatase 0.013
Antiviral No
Prediction 0.873446