Chemoinformaics analysis of 8-hydroxypinoresinol


Molecular Weight 374.389 nRot 4
Heavy Atom Molecular Weight 352.213 nRig 21
Exact Molecular Weight 374.137 nRing 4
Solubility: LogS -3.46 nHRing 2
Solubility: LogP 1.815 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
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 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 53.6834
nHD 3 BPOL 29.0146
QED 0.755
Synth 3.882
Natural Product Likeliness 1.689
NR-PPAR-gamma 0.784
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.128
HIA 0.028
CACO-2 -4.951
MDCK 0.00000988
BBB 0.14
PPB 0.943981
VDSS 1.15
FU 0.0722844
CYP1A2-inh 0.038
CYP1A2-sub 0.883
CYP2c19-inh 0.039
CYP2c19-sub 0.691
CYP2c9-inh 0.111
CYP2c9-sub 0.696
CYP2d6-inh 0.174
CYP2d6-sub 0.851
CYP3a4-inh 0.468
CYP3a4-sub 0.366
CL 12.746
T12 0.482
hERG 0.031
Ames 0.739
ROA 0.529
SkinSen 0.904
Carcinogencity 0.221
EI 0.343
Respiratory 0.364
NR-Aromatase 0.894
Antiviral No
Prediction 0.54947