Chemoinformaics analysis of (7R)-7-Hydroxylariciresinol


Molecular Weight 376.405 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 17
Exact Molecular Weight 376.152 nRing 3
Solubility: LogS -3.088 nHRing 1
Solubility: LogP 0.855 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
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 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 55.017
nHD 4 BPOL 29.285
QED 0.612
Synth 3.716
Natural Product Likeliness 1.475
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.583
HIA 0.034
CACO-2 -5.341
MDCK 0.0000046
BBB 0.07
PPB 0.89145
VDSS 0.832
FU 0.168175
CYP1A2-inh 0.047
CYP1A2-sub 0.759
CYP2c19-inh 0.027
CYP2c19-sub 0.66
CYP2c9-inh 0.093
CYP2c9-sub 0.681
CYP2d6-inh 0.116
CYP2d6-sub 0.711
CYP3a4-inh 0.296
CYP3a4-sub 0.671
CL 11.162
T12 0.854
hERG 0.208
Ames 0.078
ROA 0.072
SkinSen 0.886
Carcinogencity 0.054
EI 0.497
Respiratory 0.271
NR-Aromatase 0.715
Antiviral No
Prediction 0.572767