Chemoinformaics analysis of 7-hydroxysecoisolariciresinol


Molecular Weight 378.421 nRot 9
Heavy Atom Molecular Weight 352.213 nRig 12
Exact Molecular Weight 378.168 nRing 2
Solubility: LogS -2.174 nHRing 0
Solubility: LogP 0.538 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 56.3506
nHD 5 BPOL 29.5554
QED 0.45
Synth 3.508
Natural Product Likeliness 0.986
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.024
HIA 0.835
CACO-2 -5.034
MDCK 0.0000307
BBB 0.227
PPB 0.701353
VDSS 1.058
FU 0.149831
CYP1A2-inh 0.14
CYP1A2-sub 0.908
CYP2c19-inh 0.032
CYP2c19-sub 0.737
CYP2c9-inh 0.049
CYP2c9-sub 0.797
CYP2d6-inh 0.226
CYP2d6-sub 0.888
CYP3a4-inh 0.18
CYP3a4-sub 0.646
CL 13.274
T12 0.896
hERG 0.094
Ames 0.058
ROA 0.02
SkinSen 0.31
Carcinogencity 0.035
EI 0.065
Respiratory 0.02
NR-Aromatase 0.452
Antiviral No
Prediction 0.711878